REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bi9_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKQVFNFNAG PSALPKPALE RAQKELLNFN DTQMSVMELS HRSQSYEEVH DATA SEQUENCE EQAQNLLREL LQIPNDYQIL FLQGGASLQF TMLPMNLLTK GTIGNYVLTG DATA SEQUENCE SWSEKALKEA KLLGETHIAA STKANSYQSI PDFSEFQLNE NDAYLHITSN DATA SEQUENCE NTIYGTQYQN FPEINHAPLI ADMSSDILSR PLKVNQFGMI YAGAQKNLGP DATA SEQUENCE SGVTVVIVKK DLLNTKVEQV PTMLQYATHI KSDSLYNTPP TFSIYMLRNV DATA SEQUENCE LDWIKDLGGA EAIAKQNEEK AKIIYDTIDE SNGFYVGHAE KGSRSLMNVT DATA SEQUENCE FNLRNEELNQ QFLAKAKEQG FVGLNGHRSV GGCRASIYNA VPIDACIALR DATA SEQUENCE ELMIQFKENA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.054 176.094 -0.067 0.000 1.182 1 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 1 V CB 0.000 31.790 31.823 -0.054 0.000 1.184 2 K N 1.682 122.039 120.400 -0.072 0.000 2.156 2 K HA 0.331 4.650 4.320 -0.001 0.000 0.242 2 K C 0.059 176.560 176.600 -0.165 0.000 1.033 2 K CA 0.494 56.729 56.287 -0.087 0.000 0.878 2 K CB 0.652 33.114 32.500 -0.063 0.000 1.057 2 K HN 1.145 nan 8.250 nan 0.000 0.505 3 Q N 0.064 119.731 119.800 -0.220 0.000 2.299 3 Q HA 0.389 4.728 4.340 -0.001 0.000 0.246 3 Q C -0.829 174.775 176.000 -0.659 0.000 0.935 3 Q CA -0.874 54.641 55.803 -0.480 0.000 0.887 3 Q CB 1.217 29.638 28.738 -0.528 0.000 1.223 3 Q HN 0.298 nan 8.270 nan 0.000 0.439 4 V N 3.082 122.514 119.914 -0.803 0.000 2.588 4 V HA 0.452 4.572 4.120 -0.001 0.000 0.304 4 V C -1.213 174.362 176.094 -0.866 0.000 1.042 4 V CA -0.667 61.230 62.300 -0.671 0.000 0.877 4 V CB 1.165 32.789 31.823 -0.331 0.000 0.996 4 V HN 0.685 nan 8.190 nan 0.000 0.425 5 F N 3.129 122.902 119.950 -0.295 0.000 2.460 5 F HA 0.474 5.001 4.527 -0.001 0.000 0.341 5 F C 0.367 176.069 175.800 -0.164 0.000 1.130 5 F CA -0.635 57.185 58.000 -0.299 0.000 0.962 5 F CB 1.395 40.128 39.000 -0.445 0.000 1.171 5 F HN 0.391 nan 8.300 nan 0.000 0.436 6 N N 3.768 122.386 118.700 -0.137 0.000 2.645 6 N HA 0.206 4.945 4.740 -0.001 0.000 0.233 6 N C -0.656 174.744 175.510 -0.183 0.000 1.058 6 N CA -0.308 52.688 53.050 -0.090 0.000 0.942 6 N CB 0.000 38.430 38.487 -0.096 0.000 1.210 6 N HN 0.483 nan 8.380 nan 0.000 0.512 7 F N 0.915 120.943 119.950 0.131 0.000 2.730 7 F HA 0.300 4.826 4.527 -0.001 0.000 0.295 7 F C 0.768 176.629 175.800 0.103 0.000 1.143 7 F CA -0.719 57.349 58.000 0.114 0.000 1.367 7 F CB -0.074 39.010 39.000 0.139 0.000 0.970 7 F HN 0.231 nan 8.300 nan 0.000 0.514 8 N N 0.784 119.611 118.700 0.212 0.000 2.441 8 N HA 0.056 4.795 4.740 -0.001 0.000 0.251 8 N C 1.040 176.710 175.510 0.268 0.000 1.242 8 N CA 0.403 53.572 53.050 0.198 0.000 0.898 8 N CB 1.258 39.826 38.487 0.136 0.000 1.100 8 N HN 0.264 nan 8.380 nan 0.000 0.443 9 A N 0.863 123.839 122.820 0.259 0.000 2.238 9 A HA 0.385 4.704 4.320 -0.001 0.000 0.210 9 A C 0.755 178.552 177.584 0.356 0.000 1.179 9 A CA 0.733 52.985 52.037 0.359 0.000 0.827 9 A CB -0.182 18.980 19.000 0.270 0.000 0.856 9 A HN 0.724 nan 8.150 nan 0.000 0.488 10 G N 0.240 109.163 108.800 0.205 0.000 1.956 10 G HA2 0.377 4.336 3.960 -0.001 0.000 0.189 10 G HA3 0.377 4.336 3.960 -0.001 0.000 0.189 10 G C -3.044 171.891 174.900 0.059 0.000 1.568 10 G CA -0.785 44.362 45.100 0.078 0.000 1.002 10 G HN 0.093 nan 8.290 nan 0.000 0.653 11 P HA 0.540 nan 4.420 nan 0.000 0.271 11 P C 0.390 177.704 177.300 0.025 0.000 1.238 11 P CA 0.030 63.123 63.100 -0.011 0.000 0.794 11 P CB 0.845 32.538 31.700 -0.013 0.000 0.959 12 S N -1.564 114.134 115.700 -0.002 0.000 2.776 12 S HA 0.746 5.215 4.470 -0.001 0.000 0.292 12 S C -0.809 173.793 174.600 0.003 0.000 1.187 12 S CA -0.836 57.398 58.200 0.057 0.000 0.834 12 S CB 0.732 64.020 63.200 0.147 0.000 1.199 12 S HN 0.539 nan 8.310 nan 0.000 0.514 13 A N 0.271 123.100 122.820 0.014 0.000 2.561 13 A HA 0.502 4.821 4.320 -0.001 0.000 0.234 13 A C -0.522 176.997 177.584 -0.108 0.000 1.055 13 A CA 0.190 52.193 52.037 -0.058 0.000 0.756 13 A CB -0.730 18.224 19.000 -0.076 0.000 0.986 13 A HN 0.667 nan 8.150 nan 0.000 0.505 14 L N 3.061 124.188 121.223 -0.159 0.000 2.313 14 L HA 0.565 4.905 4.340 -0.001 0.000 0.268 14 L C -1.993 174.653 176.870 -0.372 0.000 1.010 14 L CA -1.710 52.983 54.840 -0.244 0.000 0.814 14 L CB 1.412 43.352 42.059 -0.200 0.000 1.304 14 L HN 0.475 nan 8.230 nan 0.000 0.441 15 P HA 0.145 nan 4.420 nan 0.000 0.276 15 P C 0.043 177.042 177.300 -0.501 0.000 1.243 15 P CA -0.436 62.142 63.100 -0.871 0.000 0.768 15 P CB 0.761 31.274 31.700 -1.978 0.000 0.856 16 K N 4.226 124.431 120.400 -0.325 0.000 2.077 16 K HA -0.159 4.160 4.320 -0.001 0.000 0.213 16 K C -0.819 175.694 176.600 -0.146 0.000 1.051 16 K CA 2.160 58.337 56.287 -0.182 0.000 0.929 16 K CB -2.065 30.367 32.500 -0.113 0.000 0.715 16 K HN 0.425 nan 8.250 nan 0.000 0.451 17 P HA -0.104 nan 4.420 nan 0.000 0.218 17 P C 1.036 178.296 177.300 -0.067 0.000 1.148 17 P CA 1.608 64.679 63.100 -0.048 0.000 0.822 17 P CB -0.058 31.669 31.700 0.046 0.000 0.784 18 A N -0.751 121.978 122.820 -0.151 0.000 1.930 18 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 18 A C 2.191 179.714 177.584 -0.102 0.000 1.175 18 A CA 1.267 53.219 52.037 -0.142 0.000 0.627 18 A CB -1.545 17.330 19.000 -0.208 0.000 0.815 18 A HN 0.130 nan 8.150 nan 0.000 0.443 19 L N -0.926 120.238 121.223 -0.098 0.000 2.109 19 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 19 L C 2.540 179.417 176.870 0.011 0.000 1.086 19 L CA 1.280 56.099 54.840 -0.033 0.000 0.760 19 L CB -0.396 41.632 42.059 -0.051 0.000 0.910 19 L HN 0.458 nan 8.230 nan 0.000 0.437 20 E N -0.335 119.861 120.200 -0.006 0.000 2.106 20 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 20 E C 2.213 178.844 176.600 0.051 0.000 0.984 20 E CA 0.685 57.096 56.400 0.019 0.000 0.806 20 E CB -0.004 29.700 29.700 0.006 0.000 0.750 20 E HN 0.301 nan 8.360 nan 0.000 0.458 21 R N 0.897 121.427 120.500 0.050 0.000 2.070 21 R HA -0.134 4.205 4.340 -0.001 0.000 0.233 21 R C 2.288 178.689 176.300 0.168 0.000 1.137 21 R CA 1.402 57.557 56.100 0.091 0.000 0.945 21 R CB -0.254 30.082 30.300 0.060 0.000 0.845 21 R HN 0.134 nan 8.270 nan 0.000 0.430 22 A N 0.883 123.811 122.820 0.180 0.000 1.908 22 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 22 A C 2.124 179.857 177.584 0.247 0.000 1.181 22 A CA 1.720 53.959 52.037 0.336 0.000 0.627 22 A CB -0.696 18.523 19.000 0.366 0.000 0.818 22 A HN 0.632 nan 8.150 nan 0.000 0.445 23 Q N -0.301 119.593 119.800 0.156 0.000 2.084 23 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 23 Q C 2.161 178.217 176.000 0.093 0.000 0.978 23 Q CA 1.978 57.844 55.803 0.105 0.000 0.844 23 Q CB -0.180 28.596 28.738 0.064 0.000 0.898 23 Q HN 0.695 nan 8.270 nan 0.000 0.426 24 K N 0.483 120.942 120.400 0.097 0.000 2.097 24 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 24 K C 1.206 177.867 176.600 0.101 0.000 1.049 24 K CA 1.653 57.990 56.287 0.083 0.000 0.933 24 K CB 0.040 32.586 32.500 0.076 0.000 0.717 24 K HN 0.392 nan 8.250 nan 0.000 0.442 25 E N 0.568 120.860 120.200 0.153 0.000 2.496 25 E HA -0.013 4.337 4.350 -0.001 0.000 0.200 25 E C 1.339 178.033 176.600 0.157 0.000 1.016 25 E CA -0.169 56.334 56.400 0.173 0.000 0.962 25 E CB 0.180 30.039 29.700 0.265 0.000 1.071 25 E HN 0.154 nan 8.360 nan 0.000 0.457 26 L N 0.516 121.805 121.223 0.110 0.000 2.141 26 L HA -0.063 4.276 4.340 -0.001 0.000 0.209 26 L C 1.879 178.762 176.870 0.023 0.000 1.094 26 L CA 1.532 56.408 54.840 0.061 0.000 0.763 26 L CB 0.010 42.088 42.059 0.033 0.000 0.908 26 L HN 0.322 nan 8.230 nan 0.000 0.437 27 L N -1.556 119.689 121.223 0.036 0.000 2.463 27 L HA 0.162 4.501 4.340 -0.001 0.000 0.219 27 L C 0.250 177.148 176.870 0.046 0.000 1.088 27 L CA 0.100 54.954 54.840 0.022 0.000 0.849 27 L CB -0.132 41.934 42.059 0.013 0.000 1.012 27 L HN 0.293 nan 8.230 nan 0.000 0.468 28 N N 0.183 118.928 118.700 0.076 0.000 2.640 28 N HA 0.141 4.881 4.740 -0.001 0.000 0.262 28 N C -1.524 174.061 175.510 0.125 0.000 1.174 28 N CA -0.430 52.668 53.050 0.080 0.000 0.791 28 N CB 0.717 39.229 38.487 0.042 0.000 1.279 28 N HN -0.048 nan 8.380 nan 0.000 0.535 29 F N 3.797 123.746 119.950 -0.001 0.000 2.410 29 F HA 0.426 4.952 4.527 -0.001 0.000 0.349 29 F C 1.231 177.046 175.800 0.025 0.000 1.117 29 F CA -0.312 57.693 58.000 0.007 0.000 1.104 29 F CB 0.467 39.447 39.000 -0.034 0.000 1.122 29 F HN 0.724 nan 8.300 nan 0.000 0.483 30 N N 4.783 123.026 118.700 -0.762 0.000 2.721 30 N HA -0.264 4.475 4.740 -0.001 0.000 0.249 30 N C -0.374 174.981 175.510 -0.258 0.000 1.072 30 N CA 0.935 53.608 53.050 -0.629 0.000 0.710 30 N CB -0.769 37.160 38.487 -0.931 0.000 0.993 30 N HN 0.954 nan 8.380 nan 0.000 0.547 31 D N -2.310 118.001 120.400 -0.149 0.000 3.039 31 D HA -0.202 4.437 4.640 -0.001 0.000 0.222 31 D C 1.194 177.471 176.300 -0.037 0.000 1.179 31 D CA 1.643 55.602 54.000 -0.068 0.000 0.880 31 D CB -1.566 39.195 40.800 -0.064 0.000 1.115 31 D HN 0.784 nan 8.370 nan 0.000 0.416 32 T N -3.033 111.507 114.554 -0.023 0.000 3.088 32 T HA -0.084 4.265 4.350 -0.001 0.000 0.259 32 T C 1.097 175.812 174.700 0.025 0.000 1.122 32 T CA 0.888 62.997 62.100 0.015 0.000 1.095 32 T CB 0.353 69.256 68.868 0.058 0.000 0.930 32 T HN 0.087 nan 8.240 nan 0.000 0.508 33 Q N -0.691 119.124 119.800 0.025 0.000 2.460 33 Q HA -0.141 4.198 4.340 -0.001 0.000 0.248 33 Q C -0.279 175.741 176.000 0.034 0.000 0.847 33 Q CA 1.075 56.893 55.803 0.025 0.000 1.214 33 Q CB -2.742 26.004 28.738 0.013 0.000 1.523 33 Q HN 0.673 nan 8.270 nan 0.000 0.602 34 M N -0.575 119.059 119.600 0.057 0.000 2.591 34 M HA 0.454 4.933 4.480 -0.001 0.000 0.306 34 M C 0.306 176.655 176.300 0.082 0.000 1.190 34 M CA -0.587 54.745 55.300 0.054 0.000 0.889 34 M CB 2.332 34.964 32.600 0.053 0.000 1.728 34 M HN 0.050 nan 8.290 nan 0.000 0.458 35 S N 0.355 116.073 115.700 0.030 0.000 2.579 35 S HA 0.090 4.559 4.470 -0.001 0.000 0.275 35 S C 0.941 175.520 174.600 -0.035 0.000 1.345 35 S CA -0.409 57.788 58.200 -0.005 0.000 1.031 35 S CB 1.016 64.174 63.200 -0.069 0.000 0.892 35 S HN 0.634 nan 8.310 nan 0.000 0.529 36 V N 5.787 125.585 119.914 -0.193 0.000 2.594 36 V HA -0.117 4.002 4.120 -0.001 0.000 0.253 36 V C 1.970 177.968 176.094 -0.160 0.000 1.069 36 V CA 2.116 64.204 62.300 -0.353 0.000 1.082 36 V CB -0.539 30.664 31.823 -1.032 0.000 0.680 36 V HN 0.973 nan 8.190 nan 0.000 0.469 37 M N -0.725 118.804 119.600 -0.118 0.000 2.549 37 M HA -0.092 4.387 4.480 -0.001 0.000 0.260 37 M C 1.534 177.782 176.300 -0.087 0.000 1.076 37 M CA 1.479 56.720 55.300 -0.099 0.000 1.090 37 M CB -0.094 32.400 32.600 -0.176 0.000 1.418 37 M HN 0.415 nan 8.290 nan 0.000 0.486 38 E N -0.286 119.877 120.200 -0.062 0.000 2.498 38 E HA 0.224 4.573 4.350 -0.001 0.000 0.203 38 E C -0.158 176.433 176.600 -0.014 0.000 1.013 38 E CA -0.172 56.205 56.400 -0.038 0.000 0.927 38 E CB 0.592 30.276 29.700 -0.027 0.000 1.012 38 E HN 0.415 nan 8.360 nan 0.000 0.482 39 L N 0.753 121.971 121.223 -0.008 0.000 2.399 39 L HA 0.249 4.588 4.340 -0.001 0.000 0.265 39 L C 0.628 177.500 176.870 0.005 0.000 1.089 39 L CA -0.634 54.222 54.840 0.026 0.000 0.802 39 L CB 1.330 43.443 42.059 0.090 0.000 1.180 39 L HN -0.074 nan 8.230 nan 0.000 0.454 40 S N 0.044 115.754 115.700 0.017 0.000 2.564 40 S HA 0.023 4.493 4.470 -0.001 0.000 0.278 40 S C 1.174 175.768 174.600 -0.010 0.000 1.333 40 S CA -0.611 57.584 58.200 -0.008 0.000 1.048 40 S CB 0.361 63.521 63.200 -0.067 0.000 0.900 40 S HN 0.726 nan 8.310 nan 0.000 0.505 41 H N 4.401 123.393 119.070 -0.130 0.000 2.556 41 H HA 0.217 4.772 4.556 -0.002 0.000 0.268 41 H C 0.891 176.292 175.328 0.123 0.000 0.996 41 H CA 0.088 56.055 56.048 -0.135 0.000 1.157 41 H CB -0.110 29.488 29.762 -0.273 0.000 1.355 41 H HN 0.450 nan 8.280 nan 0.000 0.597 42 R N 1.362 121.695 120.500 -0.278 0.000 2.312 42 R HA 0.076 4.416 4.340 -0.001 0.000 0.205 42 R C 0.805 177.089 176.300 -0.026 0.000 0.904 42 R CA 0.380 56.382 56.100 -0.164 0.000 1.052 42 R CB 0.011 30.152 30.300 -0.264 0.000 1.014 42 R HN 0.413 nan 8.270 nan 0.000 0.503 43 S N 0.373 116.092 115.700 0.032 0.000 2.579 43 S HA -0.037 4.432 4.470 -0.001 0.000 0.275 43 S C 1.255 175.922 174.600 0.112 0.000 1.345 43 S CA -0.355 57.889 58.200 0.074 0.000 1.031 43 S CB 1.637 64.899 63.200 0.103 0.000 0.892 43 S HN 0.355 nan 8.310 nan 0.000 0.529 44 Q N 2.084 121.934 119.800 0.084 0.000 2.167 44 Q HA -0.088 4.252 4.340 -0.001 0.000 0.202 44 Q C 1.774 177.844 176.000 0.117 0.000 0.970 44 Q CA 1.756 57.608 55.803 0.080 0.000 0.855 44 Q CB -0.465 28.304 28.738 0.051 0.000 0.911 44 Q HN 0.749 nan 8.270 nan 0.000 0.438 45 S N -0.156 115.639 115.700 0.158 0.000 2.368 45 S HA -0.149 4.320 4.470 -0.001 0.000 0.224 45 S C 1.459 176.258 174.600 0.331 0.000 1.029 45 S CA 1.144 59.491 58.200 0.244 0.000 0.988 45 S CB -0.480 62.898 63.200 0.297 0.000 0.838 45 S HN 0.599 nan 8.310 nan 0.000 0.462 46 Y N 2.435 122.852 120.300 0.195 0.000 2.200 46 Y HA -0.059 4.490 4.550 -0.002 0.000 0.290 46 Y C 2.221 178.226 175.900 0.175 0.000 1.137 46 Y CA 1.389 59.587 58.100 0.164 0.000 1.163 46 Y CB -0.318 38.209 38.460 0.112 0.000 0.988 46 Y HN 0.218 nan 8.280 nan 0.000 0.518 47 E N 0.172 120.392 120.200 0.034 0.000 2.110 47 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 47 E C 2.036 178.627 176.600 -0.015 0.000 0.988 47 E CA 1.395 57.777 56.400 -0.030 0.000 0.804 47 E CB -0.222 29.510 29.700 0.053 0.000 0.745 47 E HN 0.657 nan 8.360 nan 0.000 0.458 48 E N 0.668 120.884 120.200 0.026 0.000 2.058 48 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 48 E C 2.174 178.793 176.600 0.030 0.000 0.997 48 E CA 1.250 57.679 56.400 0.049 0.000 0.801 48 E CB 0.157 29.908 29.700 0.085 0.000 0.746 48 E HN 0.001 nan 8.360 nan 0.000 0.450 49 V N 0.153 120.064 119.914 -0.004 0.000 2.343 49 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 49 V C 2.247 178.283 176.094 -0.096 0.000 1.051 49 V CA 2.366 64.652 62.300 -0.023 0.000 1.036 49 V CB -0.689 31.122 31.823 -0.020 0.000 0.654 49 V HN 0.453 nan 8.190 nan 0.000 0.451 50 H N 0.352 119.203 119.070 -0.366 0.000 2.321 50 H HA -0.206 4.349 4.556 -0.002 0.000 0.300 50 H C 2.251 177.615 175.328 0.059 0.000 1.087 50 H CA 2.232 58.175 56.048 -0.174 0.000 1.319 50 H CB 0.033 29.626 29.762 -0.281 0.000 1.379 50 H HN 0.414 nan 8.280 nan 0.000 0.501 51 E N 0.388 120.645 120.200 0.096 0.000 2.077 51 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 51 E C 2.463 179.076 176.600 0.021 0.000 0.989 51 E CA 1.576 58.008 56.400 0.055 0.000 0.800 51 E CB -0.252 29.499 29.700 0.085 0.000 0.746 51 E HN 0.682 nan 8.360 nan 0.000 0.452 52 Q N -0.541 119.273 119.800 0.023 0.000 2.084 52 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 52 Q C 2.031 178.041 176.000 0.017 0.000 0.978 52 Q CA 1.714 57.528 55.803 0.017 0.000 0.844 52 Q CB -0.320 28.430 28.738 0.021 0.000 0.898 52 Q HN 0.365 nan 8.270 nan 0.000 0.426 53 A N 0.379 123.211 122.820 0.020 0.000 1.902 53 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 53 A C 1.945 179.625 177.584 0.161 0.000 1.181 53 A CA 1.692 53.758 52.037 0.048 0.000 0.623 53 A CB -0.582 18.382 19.000 -0.061 0.000 0.818 53 A HN 0.530 nan 8.150 nan 0.000 0.443 54 Q N -0.482 119.408 119.800 0.150 0.000 2.050 54 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 54 Q C 1.891 177.891 176.000 0.001 0.000 0.980 54 Q CA 1.592 57.405 55.803 0.017 0.000 0.840 54 Q CB -0.197 28.458 28.738 -0.138 0.000 0.898 54 Q HN 0.642 nan 8.270 nan 0.000 0.424 55 N N 0.394 119.095 118.700 0.003 0.000 2.188 55 N HA -0.106 4.633 4.740 -0.001 0.000 0.184 55 N C 1.773 177.283 175.510 -0.001 0.000 1.018 55 N CA 0.881 53.930 53.050 -0.001 0.000 0.858 55 N CB -0.191 38.298 38.487 0.003 0.000 0.989 55 N HN 0.193 nan 8.380 nan 0.000 0.426 56 L N 0.509 121.735 121.223 0.005 0.000 2.017 56 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 56 L C 2.266 179.135 176.870 -0.003 0.000 1.073 56 L CA 0.802 55.641 54.840 -0.001 0.000 0.745 56 L CB -0.418 41.639 42.059 -0.002 0.000 0.894 56 L HN 0.124 nan 8.230 nan 0.000 0.432 57 L N -0.649 120.580 121.223 0.011 0.000 2.012 57 L HA -0.277 4.062 4.340 -0.001 0.000 0.210 57 L C 2.867 179.723 176.870 -0.023 0.000 1.073 57 L CA 1.346 56.187 54.840 0.002 0.000 0.748 57 L CB -0.386 41.690 42.059 0.029 0.000 0.891 57 L HN 0.219 nan 8.230 nan 0.000 0.431 58 R N -0.110 120.376 120.500 -0.025 0.000 2.096 58 R HA -0.259 4.080 4.340 -0.001 0.000 0.240 58 R C 2.306 178.587 176.300 -0.031 0.000 1.139 58 R CA 2.184 58.264 56.100 -0.033 0.000 0.952 58 R CB -0.216 30.070 30.300 -0.024 0.000 0.854 58 R HN 0.406 nan 8.270 nan 0.000 0.436 59 E N 0.171 120.358 120.200 -0.022 0.000 2.072 59 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 59 E C 2.059 178.643 176.600 -0.027 0.000 0.985 59 E CA 1.044 57.431 56.400 -0.022 0.000 0.801 59 E CB -0.037 29.652 29.700 -0.018 0.000 0.750 59 E HN 0.378 nan 8.360 nan 0.000 0.452 60 L N 0.420 121.626 121.223 -0.028 0.000 2.093 60 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 60 L C 2.326 179.176 176.870 -0.033 0.000 1.085 60 L CA 0.797 55.618 54.840 -0.032 0.000 0.755 60 L CB -0.062 41.979 42.059 -0.030 0.000 0.904 60 L HN 0.238 nan 8.230 nan 0.000 0.435 61 L N -0.967 120.231 121.223 -0.041 0.000 2.607 61 L HA 0.085 4.424 4.340 -0.001 0.000 0.228 61 L C 0.222 177.058 176.870 -0.056 0.000 1.123 61 L CA -0.019 54.791 54.840 -0.051 0.000 0.890 61 L CB 0.073 42.087 42.059 -0.075 0.000 1.103 61 L HN 0.299 nan 8.230 nan 0.000 0.468 62 Q N 0.893 120.664 119.800 -0.048 0.000 2.453 62 Q HA -0.189 4.150 4.340 -0.001 0.000 0.330 62 Q C -0.351 175.605 176.000 -0.074 0.000 1.417 62 Q CA 0.426 56.202 55.803 -0.046 0.000 0.902 62 Q CB -1.701 27.018 28.738 -0.031 0.000 1.154 62 Q HN 0.457 nan 8.270 nan 0.000 0.395 63 I N 1.328 121.845 120.570 -0.089 0.000 2.496 63 I HA 0.171 4.340 4.170 -0.001 0.000 0.285 63 I C -1.616 174.455 176.117 -0.077 0.000 1.080 63 I CA -2.011 59.201 61.300 -0.146 0.000 1.404 63 I CB 0.393 38.313 38.000 -0.133 0.000 1.403 63 I HN 0.025 nan 8.210 nan 0.000 0.539 64 P HA 0.072 nan 4.420 nan 0.000 0.269 64 P C 0.027 177.421 177.300 0.155 0.000 1.215 64 P CA -0.216 62.930 63.100 0.078 0.000 0.780 64 P CB 0.436 32.241 31.700 0.175 0.000 0.898 65 N N 1.275 120.037 118.700 0.104 0.000 2.519 65 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 65 N C 0.680 176.238 175.510 0.080 0.000 1.062 65 N CA 1.024 54.120 53.050 0.076 0.000 0.910 65 N CB -0.495 38.018 38.487 0.043 0.000 0.958 65 N HN 0.559 nan 8.380 nan 0.000 0.445 66 D N -1.364 119.105 120.400 0.116 0.000 2.342 66 D HA -0.058 4.581 4.640 -0.001 0.000 0.221 66 D C -0.352 175.882 176.300 -0.111 0.000 1.101 66 D CA -0.215 53.782 54.000 -0.005 0.000 0.837 66 D CB -0.448 40.317 40.800 -0.057 0.000 0.938 66 D HN 0.109 nan 8.370 nan 0.000 0.508 67 Y N 0.745 121.028 120.300 -0.028 0.000 2.420 67 Y HA 0.418 4.967 4.550 -0.002 0.000 0.334 67 Y C 0.535 176.404 175.900 -0.051 0.000 1.094 67 Y CA -0.992 57.084 58.100 -0.041 0.000 1.126 67 Y CB 1.655 40.089 38.460 -0.043 0.000 1.217 67 Y HN -0.177 nan 8.280 nan 0.000 0.462 68 Q N 2.276 122.118 119.800 0.070 0.000 2.301 68 Q HA 0.647 4.986 4.340 -0.001 0.000 0.267 68 Q C -1.536 174.445 176.000 -0.030 0.000 1.035 68 Q CA -0.737 55.070 55.803 0.006 0.000 0.856 68 Q CB 1.447 30.174 28.738 -0.017 0.000 1.337 68 Q HN 0.713 nan 8.270 nan 0.000 0.450 69 I N 4.413 124.910 120.570 -0.121 0.000 2.339 69 I HA 0.287 4.456 4.170 -0.001 0.000 0.290 69 I C -0.688 175.191 176.117 -0.396 0.000 0.994 69 I CA -0.555 60.603 61.300 -0.238 0.000 1.191 69 I CB 0.916 38.740 38.000 -0.292 0.000 1.343 69 I HN 0.474 nan 8.210 nan 0.000 0.458 70 L N 6.319 127.367 121.223 -0.291 0.000 2.331 70 L HA 0.545 4.884 4.340 -0.001 0.000 0.275 70 L C -0.897 175.829 176.870 -0.239 0.000 1.022 70 L CA -0.528 54.170 54.840 -0.236 0.000 0.812 70 L CB 1.417 43.466 42.059 -0.017 0.000 1.257 70 L HN 0.434 nan 8.230 nan 0.000 0.435 71 F N 3.520 123.489 119.950 0.031 0.000 2.382 71 F HA 0.532 5.058 4.527 -0.001 0.000 0.361 71 F C -0.145 175.649 175.800 -0.010 0.000 1.109 71 F CA -0.677 57.332 58.000 0.014 0.000 1.031 71 F CB 1.220 40.248 39.000 0.046 0.000 1.234 71 F HN 0.156 nan 8.300 nan 0.000 0.445 72 L N 2.830 124.121 121.223 0.114 0.000 2.319 72 L HA 0.509 4.848 4.340 -0.001 0.000 0.267 72 L C -0.368 176.482 176.870 -0.034 0.000 1.011 72 L CA -1.073 53.738 54.840 -0.048 0.000 0.818 72 L CB 2.214 44.185 42.059 -0.147 0.000 1.316 72 L HN 0.545 nan 8.230 nan 0.000 0.432 73 Q N -0.248 119.511 119.800 -0.068 0.000 2.180 73 Q HA 0.535 4.875 4.340 -0.001 0.000 0.241 73 Q C 0.570 176.526 176.000 -0.074 0.000 0.970 73 Q CA 0.205 55.977 55.803 -0.051 0.000 0.919 73 Q CB 1.536 30.252 28.738 -0.037 0.000 1.222 73 Q HN 0.907 nan 8.270 nan 0.000 0.482 74 G N -0.577 108.183 108.800 -0.067 0.000 2.231 74 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.206 74 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.206 74 G C 0.413 175.251 174.900 -0.103 0.000 0.996 74 G CA -0.148 44.904 45.100 -0.079 0.000 0.645 74 G HN 1.274 nan 8.290 nan 0.000 0.498 75 G N -0.666 108.071 108.800 -0.106 0.000 2.829 75 G HA2 0.307 4.266 3.960 -0.001 0.000 0.628 75 G HA3 0.307 4.266 3.960 -0.001 0.000 0.628 75 G C 1.141 175.920 174.900 -0.202 0.000 1.412 75 G CA 1.011 46.028 45.100 -0.137 0.000 0.864 75 G HN 1.863 nan 8.290 nan 0.000 0.544 76 A N -0.375 122.295 122.820 -0.251 0.000 1.972 76 A HA 0.155 4.474 4.320 -0.001 0.000 0.219 76 A C 2.785 179.918 177.584 -0.751 0.000 1.169 76 A CA 2.810 54.651 52.037 -0.326 0.000 0.635 76 A CB -0.672 18.170 19.000 -0.263 0.000 0.810 76 A HN 1.599 nan 8.150 nan 0.000 0.446 77 S N -0.508 114.785 115.700 -0.678 0.000 2.383 77 S HA -0.172 4.298 4.470 -0.001 0.000 0.229 77 S C 1.805 176.179 174.600 -0.376 0.000 1.030 77 S CA 1.540 59.342 58.200 -0.664 0.000 1.002 77 S CB -0.386 62.711 63.200 -0.171 0.000 0.829 77 S HN 0.511 nan 8.310 nan 0.000 0.467 78 L N 1.779 122.847 121.223 -0.258 0.000 2.141 78 L HA -0.017 4.323 4.340 -0.001 0.000 0.209 78 L C 2.125 178.881 176.870 -0.191 0.000 1.094 78 L CA 1.601 56.344 54.840 -0.162 0.000 0.763 78 L CB -0.655 41.322 42.059 -0.136 0.000 0.908 78 L HN 0.131 nan 8.230 nan 0.000 0.437 79 Q N -0.751 118.854 119.800 -0.324 0.000 2.224 79 Q HA -0.136 4.203 4.340 -0.001 0.000 0.203 79 Q C 2.274 178.154 176.000 -0.201 0.000 0.970 79 Q CA 1.551 57.117 55.803 -0.396 0.000 0.865 79 Q CB -0.477 27.731 28.738 -0.885 0.000 0.922 79 Q HN 0.613 nan 8.270 nan 0.000 0.445 80 F N -0.106 119.760 119.950 -0.141 0.000 2.192 80 F HA -0.237 4.289 4.527 -0.001 0.000 0.301 80 F C 2.473 178.260 175.800 -0.022 0.000 1.079 80 F CA 1.129 59.112 58.000 -0.028 0.000 1.303 80 F CB -0.006 39.026 39.000 0.053 0.000 1.024 80 F HN 0.136 nan 8.300 nan 0.000 0.494 81 T N -0.829 113.809 114.554 0.139 0.000 3.039 81 T HA 0.036 4.385 4.350 -0.001 0.000 0.250 81 T C 1.825 176.547 174.700 0.036 0.000 1.052 81 T CA 0.204 62.355 62.100 0.085 0.000 1.125 81 T CB -0.007 68.897 68.868 0.062 0.000 0.908 81 T HN 0.086 nan 8.240 nan 0.000 0.473 82 M N 0.709 120.293 119.600 -0.027 0.000 2.213 82 M HA 0.007 4.486 4.480 -0.001 0.000 0.263 82 M C 2.084 178.418 176.300 0.057 0.000 1.062 82 M CA 1.277 56.526 55.300 -0.086 0.000 1.105 82 M CB -0.293 32.154 32.600 -0.255 0.000 1.385 82 M HN 0.322 nan 8.290 nan 0.000 0.417 83 L N 1.598 122.880 121.223 0.098 0.000 2.005 83 L HA -0.030 4.309 4.340 -0.001 0.000 0.207 83 L C -0.862 176.062 176.870 0.090 0.000 1.072 83 L CA 2.016 56.918 54.840 0.104 0.000 0.744 83 L CB -1.817 40.193 42.059 -0.082 0.000 0.895 83 L HN 0.035 nan 8.230 nan 0.000 0.433 84 P HA -0.200 nan 4.420 nan 0.000 0.219 84 P C 2.012 179.414 177.300 0.169 0.000 1.150 84 P CA 1.662 64.909 63.100 0.245 0.000 0.814 84 P CB -0.245 31.622 31.700 0.278 0.000 0.787 85 M N -0.643 119.023 119.600 0.110 0.000 2.202 85 M HA -0.129 4.351 4.480 -0.001 0.000 0.262 85 M C 1.680 178.029 176.300 0.083 0.000 1.063 85 M CA 1.677 57.020 55.300 0.072 0.000 1.097 85 M CB -0.275 32.337 32.600 0.020 0.000 1.382 85 M HN -0.077 nan 8.290 nan 0.000 0.413 86 N N -0.780 117.997 118.700 0.129 0.000 2.402 86 N HA 0.061 4.800 4.740 -0.001 0.000 0.174 86 N C 1.405 176.999 175.510 0.140 0.000 1.027 86 N CA 0.898 54.037 53.050 0.149 0.000 0.891 86 N CB 0.487 39.153 38.487 0.298 0.000 1.016 86 N HN 0.380 nan 8.380 nan 0.000 0.439 87 L N 0.384 121.708 121.223 0.168 0.000 2.672 87 L HA 0.213 4.552 4.340 -0.001 0.000 0.236 87 L C 0.110 177.112 176.870 0.219 0.000 1.092 87 L CA -0.057 54.893 54.840 0.184 0.000 0.887 87 L CB 0.507 42.694 42.059 0.214 0.000 1.168 87 L HN 0.020 nan 8.230 nan 0.000 0.502 88 L N 2.398 123.769 121.223 0.247 0.000 2.395 88 L HA 0.177 4.516 4.340 -0.001 0.000 0.268 88 L C 0.653 177.585 176.870 0.103 0.000 1.223 88 L CA 0.164 55.117 54.840 0.187 0.000 1.093 88 L CB -0.277 41.916 42.059 0.223 0.000 1.349 88 L HN 0.076 nan 8.230 nan 0.000 0.427 89 T N 0.435 115.032 114.554 0.072 0.000 2.881 89 T HA 0.674 5.023 4.350 -0.001 0.000 0.278 89 T C 0.477 175.197 174.700 0.032 0.000 0.982 89 T CA -0.409 61.721 62.100 0.049 0.000 0.989 89 T CB 0.579 69.470 68.868 0.039 0.000 1.058 89 T HN 0.646 nan 8.240 nan 0.000 0.529 90 K N -0.407 120.008 120.400 0.026 0.000 2.489 90 K HA 0.475 4.794 4.320 -0.001 0.000 0.278 90 K C 1.505 178.113 176.600 0.013 0.000 1.000 90 K CA 0.078 56.376 56.287 0.019 0.000 1.012 90 K CB -1.320 31.190 32.500 0.017 0.000 0.903 90 K HN 2.154 nan 8.250 nan 0.000 0.485 91 G N 0.528 109.333 108.800 0.009 0.000 2.199 91 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.254 91 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.254 91 G C 0.579 175.477 174.900 -0.004 0.000 0.982 91 G CA 1.442 46.544 45.100 0.004 0.000 0.632 91 G HN 1.967 nan 8.290 nan 0.000 0.529 92 T N -1.399 113.153 114.554 -0.005 0.000 2.949 92 T HA 0.804 5.153 4.350 -0.001 0.000 0.287 92 T C -0.169 174.509 174.700 -0.037 0.000 1.034 92 T CA -0.849 61.236 62.100 -0.025 0.000 1.018 92 T CB 2.596 71.448 68.868 -0.026 0.000 1.135 92 T HN 0.581 nan 8.240 nan 0.000 0.532 93 I N 0.612 121.133 120.570 -0.083 0.000 2.498 93 I HA 0.518 4.687 4.170 -0.001 0.000 0.290 93 I C 0.620 176.595 176.117 -0.236 0.000 1.032 93 I CA -1.149 60.099 61.300 -0.088 0.000 1.073 93 I CB 2.106 40.073 38.000 -0.054 0.000 1.251 93 I HN 0.965 nan 8.210 nan 0.000 0.426 94 G N 3.901 112.596 108.800 -0.175 0.000 2.391 94 G HA2 0.182 4.141 3.960 -0.001 0.000 0.305 94 G HA3 0.182 4.141 3.960 -0.001 0.000 0.305 94 G C -0.487 174.370 174.900 -0.072 0.000 1.072 94 G CA -0.245 44.623 45.100 -0.386 0.000 1.016 94 G HN 0.511 nan 8.290 nan 0.000 0.418 95 N N 1.507 120.030 118.700 -0.294 0.000 2.426 95 N HA 0.396 5.135 4.740 -0.001 0.000 0.275 95 N C -1.373 174.067 175.510 -0.116 0.000 1.019 95 N CA -0.449 52.596 53.050 -0.009 0.000 0.941 95 N CB 0.788 39.289 38.487 0.023 0.000 1.123 95 N HN 0.376 nan 8.380 nan 0.000 0.486 96 Y N 1.164 121.511 120.300 0.080 0.000 2.393 96 Y HA 0.416 4.965 4.550 -0.001 0.000 0.341 96 Y C -0.023 175.892 175.900 0.024 0.000 0.988 96 Y CA -0.869 57.295 58.100 0.107 0.000 1.078 96 Y CB 1.625 40.133 38.460 0.079 0.000 1.203 96 Y HN 0.114 nan 8.280 nan 0.000 0.453 97 V N 5.344 125.339 119.914 0.135 0.000 2.370 97 V HA 0.286 4.405 4.120 -0.001 0.000 0.279 97 V C -0.205 176.009 176.094 0.199 0.000 1.029 97 V CA -0.812 61.520 62.300 0.053 0.000 0.870 97 V CB 0.826 32.606 31.823 -0.072 0.000 0.984 97 V HN 0.556 nan 8.190 nan 0.000 0.451 98 L N 5.474 126.809 121.223 0.185 0.000 2.260 98 L HA 0.436 4.775 4.340 -0.001 0.000 0.289 98 L C 0.941 177.943 176.870 0.220 0.000 1.057 98 L CA -0.046 54.913 54.840 0.198 0.000 0.811 98 L CB 1.163 43.364 42.059 0.238 0.000 1.184 98 L HN 0.858 nan 8.230 nan 0.000 0.429 99 T N -1.752 112.816 114.554 0.023 0.000 3.209 99 T HA 0.521 4.870 4.350 -0.001 0.000 0.295 99 T C 0.394 174.742 174.700 -0.587 0.000 0.977 99 T CA 0.085 62.157 62.100 -0.047 0.000 0.922 99 T CB 0.833 69.800 68.868 0.165 0.000 1.152 99 T HN 0.750 nan 8.240 nan 0.000 0.527 100 G N 0.443 108.589 108.800 -1.089 0.000 2.341 100 G HA2 0.396 4.355 3.960 -0.001 0.000 0.299 100 G HA3 0.396 4.355 3.960 -0.001 0.000 0.299 100 G C 0.343 174.880 174.900 -0.604 0.000 1.274 100 G CA 0.145 44.521 45.100 -1.206 0.000 0.853 100 G HN -0.059 nan 8.290 nan 0.000 0.493 101 S N -1.323 114.284 115.700 -0.155 0.000 2.368 101 S HA -0.067 4.402 4.470 -0.001 0.000 0.224 101 S C 1.848 176.304 174.600 -0.241 0.000 1.029 101 S CA 2.229 60.325 58.200 -0.173 0.000 0.988 101 S CB -0.392 62.642 63.200 -0.276 0.000 0.838 101 S HN 0.517 nan 8.310 nan 0.000 0.462 102 W N 1.648 122.957 121.300 0.016 0.000 2.363 102 W HA -0.029 4.630 4.660 -0.001 0.000 0.296 102 W C 2.826 179.312 176.519 -0.055 0.000 1.212 102 W CA 0.712 58.094 57.345 0.062 0.000 1.260 102 W CB -0.490 29.085 29.460 0.191 0.000 1.131 102 W HN 0.246 nan 8.180 nan 0.000 0.530 103 S N 0.373 116.169 115.700 0.159 0.000 2.368 103 S HA -0.214 4.255 4.470 -0.001 0.000 0.225 103 S C 1.393 175.958 174.600 -0.059 0.000 1.030 103 S CA 1.612 59.876 58.200 0.106 0.000 0.999 103 S CB -0.491 62.780 63.200 0.119 0.000 0.844 103 S HN 0.392 nan 8.310 nan 0.000 0.459 104 E N 1.107 121.256 120.200 -0.085 0.000 2.110 104 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 104 E C 2.086 178.565 176.600 -0.203 0.000 0.988 104 E CA 0.748 57.078 56.400 -0.116 0.000 0.804 104 E CB -0.043 29.628 29.700 -0.049 0.000 0.745 104 E HN 0.335 nan 8.360 nan 0.000 0.458 105 K N 0.520 120.794 120.400 -0.210 0.000 2.097 105 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 105 K C 2.191 178.456 176.600 -0.559 0.000 1.049 105 K CA 1.004 57.150 56.287 -0.235 0.000 0.933 105 K CB -0.231 32.283 32.500 0.023 0.000 0.717 105 K HN 0.073 nan 8.250 nan 0.000 0.442 106 A N 1.831 124.053 122.820 -0.996 0.000 1.877 106 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 106 A C 2.226 179.401 177.584 -0.681 0.000 1.186 106 A CA 1.356 52.772 52.037 -1.035 0.000 0.620 106 A CB -0.650 17.869 19.000 -0.803 0.000 0.822 106 A HN 0.241 nan 8.150 nan 0.000 0.443 107 L N 0.240 120.967 121.223 -0.826 0.000 2.012 107 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 107 L C 2.341 178.903 176.870 -0.513 0.000 1.073 107 L CA 2.841 57.046 54.840 -1.059 0.000 0.748 107 L CB -0.632 41.002 42.059 -0.708 0.000 0.891 107 L HN 0.497 nan 8.230 nan 0.000 0.431 108 K N -0.773 119.435 120.400 -0.320 0.000 2.044 108 K HA -0.238 4.081 4.320 -0.001 0.000 0.210 108 K C 1.897 178.429 176.600 -0.113 0.000 1.049 108 K CA 1.885 58.073 56.287 -0.166 0.000 0.927 108 K CB -0.156 32.279 32.500 -0.108 0.000 0.713 108 K HN 0.416 nan 8.250 nan 0.000 0.443 109 E N 0.102 120.243 120.200 -0.098 0.000 2.150 109 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 109 E C 1.915 178.518 176.600 0.005 0.000 0.985 109 E CA 1.083 57.481 56.400 -0.002 0.000 0.814 109 E CB -0.184 29.569 29.700 0.088 0.000 0.752 109 E HN 0.472 nan 8.360 nan 0.000 0.466 110 A N 1.533 124.333 122.820 -0.033 0.000 1.969 110 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 110 A C 2.019 179.623 177.584 0.033 0.000 1.169 110 A CA 1.119 53.198 52.037 0.069 0.000 0.635 110 A CB -0.276 18.844 19.000 0.200 0.000 0.810 110 A HN 0.092 nan 8.150 nan 0.000 0.445 111 K N -0.584 119.796 120.400 -0.034 0.000 2.209 111 K HA -0.020 4.299 4.320 -0.001 0.000 0.204 111 K C 1.590 178.193 176.600 0.004 0.000 1.048 111 K CA 0.951 57.227 56.287 -0.019 0.000 0.940 111 K CB -0.291 32.182 32.500 -0.045 0.000 0.729 111 K HN 0.454 nan 8.250 nan 0.000 0.451 112 L N 0.383 121.611 121.223 0.009 0.000 2.291 112 L HA -0.110 4.229 4.340 -0.001 0.000 0.214 112 L C 1.679 178.567 176.870 0.029 0.000 1.120 112 L CA 0.936 55.788 54.840 0.018 0.000 0.799 112 L CB 0.166 42.238 42.059 0.022 0.000 0.925 112 L HN 0.166 nan 8.230 nan 0.000 0.446 113 L N -2.404 118.844 121.223 0.042 0.000 2.840 113 L HA 0.408 4.747 4.340 -0.001 0.000 0.249 113 L C 0.740 177.644 176.870 0.057 0.000 1.119 113 L CA 0.089 54.961 54.840 0.053 0.000 0.930 113 L CB 0.748 42.851 42.059 0.073 0.000 1.295 113 L HN 0.188 nan 8.230 nan 0.000 0.534 114 G N -1.095 107.739 108.800 0.057 0.000 2.490 114 G HA2 0.174 4.133 3.960 -0.001 0.000 0.308 114 G HA3 0.174 4.133 3.960 -0.001 0.000 0.308 114 G C -1.547 173.381 174.900 0.047 0.000 1.286 114 G CA -0.549 44.583 45.100 0.053 0.000 0.825 114 G HN -0.245 nan 8.290 nan 0.000 0.479 115 E N 0.911 121.135 120.200 0.041 0.000 2.376 115 E HA 0.403 4.752 4.350 -0.001 0.000 0.266 115 E C 0.196 176.832 176.600 0.060 0.000 1.009 115 E CA 0.343 56.768 56.400 0.042 0.000 0.902 115 E CB 1.049 30.766 29.700 0.028 0.000 0.972 115 E HN 0.653 nan 8.360 nan 0.000 0.439 116 T N 0.784 115.386 114.554 0.079 0.000 2.930 116 T HA 0.468 4.817 4.350 -0.001 0.000 0.290 116 T C -0.371 174.436 174.700 0.179 0.000 1.052 116 T CA -0.845 61.332 62.100 0.129 0.000 1.017 116 T CB 2.309 71.233 68.868 0.092 0.000 1.137 116 T HN 0.487 nan 8.240 nan 0.000 0.511 117 H N -0.175 118.950 119.070 0.092 0.000 2.980 117 H HA 0.560 5.115 4.556 -0.001 0.000 0.367 117 H C -1.590 173.802 175.328 0.107 0.000 1.206 117 H CA -0.970 55.120 56.048 0.070 0.000 1.126 117 H CB 2.124 31.910 29.762 0.041 0.000 1.838 117 H HN 0.622 nan 8.280 nan 0.000 0.552 118 I N 2.921 123.178 120.570 -0.521 0.000 2.354 118 I HA 0.201 4.370 4.170 -0.001 0.000 0.286 118 I C 1.079 177.012 176.117 -0.307 0.000 1.007 118 I CA -0.232 60.922 61.300 -0.243 0.000 1.167 118 I CB 1.654 39.563 38.000 -0.151 0.000 1.320 118 I HN 0.702 nan 8.210 nan 0.000 0.458 119 A N 5.303 128.086 122.820 -0.061 0.000 1.929 119 A HA 0.496 4.816 4.320 -0.001 0.000 0.216 119 A C 1.007 178.590 177.584 -0.001 0.000 1.176 119 A CA 1.354 53.394 52.037 0.006 0.000 0.628 119 A CB 0.031 18.945 19.000 -0.144 0.000 0.816 119 A HN 0.790 nan 8.150 nan 0.000 0.444 120 A N -2.433 120.367 122.820 -0.034 0.000 2.583 120 A HA 0.622 4.941 4.320 -0.001 0.000 0.292 120 A C -0.581 177.056 177.584 0.088 0.000 1.045 120 A CA 0.355 52.443 52.037 0.085 0.000 0.672 120 A CB 0.330 19.488 19.000 0.263 0.000 1.283 120 A HN 1.191 nan 8.150 nan 0.000 0.419 121 S N -0.685 115.085 115.700 0.115 0.000 2.535 121 S HA 0.619 5.088 4.470 -0.001 0.000 0.272 121 S C -0.027 174.632 174.600 0.099 0.000 1.149 121 S CA 0.460 58.740 58.200 0.133 0.000 0.888 121 S CB 1.298 64.549 63.200 0.085 0.000 1.110 121 S HN 1.838 nan 8.310 nan 0.000 0.463 122 T N 1.196 115.833 114.554 0.139 0.000 3.174 122 T HA 0.288 4.637 4.350 -0.001 0.000 0.269 122 T C 1.228 175.743 174.700 -0.307 0.000 1.017 122 T CA -0.319 61.790 62.100 0.015 0.000 0.899 122 T CB 0.118 69.047 68.868 0.103 0.000 1.077 122 T HN 0.603 nan 8.240 nan 0.000 0.552 123 K N 1.586 121.696 120.400 -0.483 0.000 2.147 123 K HA 0.007 4.326 4.320 -0.001 0.000 0.205 123 K C 2.381 178.646 176.600 -0.558 0.000 1.049 123 K CA 1.215 56.875 56.287 -1.044 0.000 0.936 123 K CB -0.476 31.701 32.500 -0.538 0.000 0.722 123 K HN 0.409 nan 8.250 nan 0.000 0.446 124 A N 1.174 123.821 122.820 -0.289 0.000 1.969 124 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 124 A C 1.050 178.539 177.584 -0.158 0.000 1.169 124 A CA 1.652 53.582 52.037 -0.178 0.000 0.635 124 A CB -0.403 18.533 19.000 -0.107 0.000 0.810 124 A HN 0.534 nan 8.150 nan 0.000 0.445 125 N N -0.391 118.208 118.700 -0.168 0.000 2.320 125 N HA 0.268 5.007 4.740 -0.001 0.000 0.237 125 N C -0.036 175.405 175.510 -0.116 0.000 1.129 125 N CA 0.467 53.450 53.050 -0.113 0.000 0.854 125 N CB 0.553 38.991 38.487 -0.081 0.000 1.083 125 N HN 0.140 nan 8.380 nan 0.000 0.504 126 S N 0.145 115.720 115.700 -0.208 0.000 3.698 126 S HA -0.242 4.227 4.470 -0.001 0.000 0.338 126 S C -0.546 174.037 174.600 -0.027 0.000 1.089 126 S CA 0.178 58.293 58.200 -0.141 0.000 0.991 126 S CB -1.975 61.300 63.200 0.125 0.000 0.909 126 S HN 0.656 nan 8.310 nan 0.000 0.485 127 Y N -1.520 118.710 120.300 -0.117 0.000 3.125 127 Y HA -0.308 4.242 4.550 -0.001 0.000 0.200 127 Y C 1.239 177.178 175.900 0.065 0.000 1.373 127 Y CA 0.803 58.811 58.100 -0.154 0.000 1.180 127 Y CB -1.743 36.341 38.460 -0.627 0.000 1.381 127 Y HN 0.581 nan 8.280 nan 0.000 0.501 128 Q N -0.163 119.689 119.800 0.086 0.000 2.356 128 Q HA 0.110 4.449 4.340 -0.001 0.000 0.205 128 Q C 0.681 176.681 176.000 -0.001 0.000 0.901 128 Q CA 0.670 56.427 55.803 -0.076 0.000 0.938 128 Q CB 0.741 29.335 28.738 -0.240 0.000 1.081 128 Q HN 0.498 nan 8.270 nan 0.000 0.517 129 S N -0.994 114.730 115.700 0.041 0.000 2.625 129 S HA 0.494 4.963 4.470 -0.001 0.000 0.271 129 S C -0.901 173.713 174.600 0.024 0.000 1.161 129 S CA -1.007 57.200 58.200 0.012 0.000 0.820 129 S CB 1.317 64.500 63.200 -0.027 0.000 1.137 129 S HN -0.018 nan 8.310 nan 0.000 0.470 130 I N 2.744 123.285 120.570 -0.049 0.000 2.371 130 I HA 0.418 4.587 4.170 -0.001 0.000 0.290 130 I C -1.951 174.137 176.117 -0.047 0.000 1.028 130 I CA -2.159 59.073 61.300 -0.113 0.000 1.345 130 I CB 0.234 38.032 38.000 -0.337 0.000 1.407 130 I HN 0.568 nan 8.210 nan 0.000 0.501 131 P HA 0.109 nan 4.420 nan 0.000 0.272 131 P C -0.492 176.846 177.300 0.064 0.000 1.230 131 P CA -0.406 62.771 63.100 0.128 0.000 0.788 131 P CB 0.764 32.634 31.700 0.284 0.000 0.949 132 D N 0.557 120.935 120.400 -0.037 0.000 2.455 132 D HA 0.021 4.660 4.640 -0.001 0.000 0.241 132 D C 1.064 177.231 176.300 -0.222 0.000 1.138 132 D CA 0.166 54.052 54.000 -0.190 0.000 0.877 132 D CB -0.014 40.707 40.800 -0.132 0.000 1.187 132 D HN 0.304 nan 8.370 nan 0.000 0.451 133 F N 0.570 120.232 119.950 -0.481 0.000 2.365 133 F HA -0.186 4.340 4.527 -0.001 0.000 0.300 133 F C 2.556 177.990 175.800 -0.610 0.000 1.090 133 F CA 0.315 57.706 58.000 -1.015 0.000 1.408 133 F CB -0.078 38.514 39.000 -0.680 0.000 1.060 133 F HN 0.335 nan 8.300 nan 0.000 0.534 134 S N 0.586 116.207 115.700 -0.133 0.000 2.469 134 S HA -0.200 4.269 4.470 -0.001 0.000 0.238 134 S C 1.185 175.798 174.600 0.022 0.000 0.998 134 S CA 1.153 59.326 58.200 -0.044 0.000 0.957 134 S CB -0.645 62.530 63.200 -0.041 0.000 0.764 134 S HN 0.596 nan 8.310 nan 0.000 0.514 135 E N 0.243 120.478 120.200 0.058 0.000 2.489 135 E HA 0.149 4.499 4.350 -0.001 0.000 0.193 135 E C -0.724 176.089 176.600 0.354 0.000 1.057 135 E CA -0.391 56.113 56.400 0.174 0.000 0.866 135 E CB -0.135 29.669 29.700 0.173 0.000 0.916 135 E HN 0.438 nan 8.360 nan 0.000 0.500 136 F N 2.794 122.819 119.950 0.125 0.000 2.533 136 F HA 0.072 4.598 4.527 -0.001 0.000 0.378 136 F C 1.015 176.875 175.800 0.099 0.000 1.070 136 F CA -0.608 57.469 58.000 0.127 0.000 1.172 136 F CB 0.192 39.271 39.000 0.132 0.000 1.085 136 F HN -0.060 nan 8.300 nan 0.000 0.552 137 Q N 4.830 124.801 119.800 0.285 0.000 2.369 137 Q HA 0.279 4.618 4.340 -0.001 0.000 0.247 137 Q C -0.532 175.576 176.000 0.180 0.000 1.083 137 Q CA -0.124 55.815 55.803 0.227 0.000 0.905 137 Q CB 0.718 29.643 28.738 0.312 0.000 1.305 137 Q HN 0.559 nan 8.270 nan 0.000 0.465 138 L N 2.809 124.061 121.223 0.048 0.000 2.334 138 L HA 0.470 4.809 4.340 -0.001 0.000 0.275 138 L C 0.108 176.894 176.870 -0.140 0.000 1.036 138 L CA -0.833 53.965 54.840 -0.071 0.000 0.807 138 L CB 1.167 43.048 42.059 -0.298 0.000 1.231 138 L HN 0.486 nan 8.230 nan 0.000 0.438 139 N N 0.572 119.212 118.700 -0.100 0.000 2.314 139 N HA 0.226 4.965 4.740 -0.001 0.000 0.304 139 N C 0.615 176.146 175.510 0.035 0.000 1.073 139 N CA -0.038 52.956 53.050 -0.094 0.000 0.822 139 N CB 1.909 40.297 38.487 -0.165 0.000 1.280 139 N HN 0.685 nan 8.380 nan 0.000 0.489 140 E N 0.992 121.199 120.200 0.011 0.000 2.204 140 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 140 E C 0.889 177.525 176.600 0.060 0.000 0.990 140 E CA 1.236 57.673 56.400 0.062 0.000 0.821 140 E CB -0.715 28.996 29.700 0.019 0.000 0.750 140 E HN 0.695 nan 8.360 nan 0.000 0.477 141 N N 0.958 119.667 118.700 0.014 0.000 2.327 141 N HA 0.030 4.769 4.740 -0.001 0.000 0.231 141 N C -0.973 174.517 175.510 -0.034 0.000 1.130 141 N CA -0.154 52.891 53.050 -0.008 0.000 0.845 141 N CB 0.089 38.565 38.487 -0.018 0.000 1.073 141 N HN 0.111 nan 8.380 nan 0.000 0.496 142 D N 0.960 121.347 120.400 -0.021 0.000 2.417 142 D HA 0.124 4.763 4.640 -0.001 0.000 0.250 142 D C 0.992 177.190 176.300 -0.171 0.000 1.166 142 D CA 0.014 53.955 54.000 -0.099 0.000 0.881 142 D CB 1.586 42.367 40.800 -0.032 0.000 1.164 142 D HN 0.337 nan 8.370 nan 0.000 0.467 143 A N 3.350 126.016 122.820 -0.255 0.000 1.968 143 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 143 A C 0.188 177.728 177.584 -0.073 0.000 1.169 143 A CA 1.135 53.074 52.037 -0.163 0.000 0.638 143 A CB -0.294 18.634 19.000 -0.119 0.000 0.812 143 A HN 0.693 nan 8.150 nan 0.000 0.446 144 Y N -5.158 115.086 120.300 -0.093 0.000 2.741 144 Y HA 0.618 5.168 4.550 -0.001 0.000 0.339 144 Y C -1.351 174.474 175.900 -0.125 0.000 1.226 144 Y CA -1.853 56.175 58.100 -0.119 0.000 1.072 144 Y CB 0.557 38.975 38.460 -0.070 0.000 1.331 144 Y HN 0.032 nan 8.280 nan 0.000 0.453 145 L N 2.814 124.096 121.223 0.098 0.000 2.313 145 L HA 0.518 4.857 4.340 -0.001 0.000 0.283 145 L C -1.096 175.826 176.870 0.087 0.000 1.013 145 L CA -0.345 54.523 54.840 0.045 0.000 0.816 145 L CB 1.184 43.274 42.059 0.052 0.000 1.236 145 L HN 0.883 nan 8.230 nan 0.000 0.419 146 H N 6.300 125.295 119.070 -0.126 0.000 2.459 146 H HA 0.550 5.105 4.556 -0.001 0.000 0.332 146 H C -1.030 174.272 175.328 -0.044 0.000 1.094 146 H CA -0.520 55.448 56.048 -0.133 0.000 1.224 146 H CB 1.483 30.997 29.762 -0.412 0.000 1.449 146 H HN 0.790 nan 8.280 nan 0.000 0.484 147 I N 1.286 121.617 120.570 -0.399 0.000 3.002 147 I HA 0.483 4.652 4.170 -0.001 0.000 0.310 147 I C -0.968 174.974 176.117 -0.291 0.000 1.087 147 I CA -0.897 60.292 61.300 -0.186 0.000 1.017 147 I CB 2.583 40.448 38.000 -0.225 0.000 1.226 147 I HN 0.333 nan 8.210 nan 0.000 0.443 148 T N 1.899 116.459 114.554 0.011 0.000 2.821 148 T HA 0.198 4.547 4.350 -0.001 0.000 0.307 148 T C 1.078 175.858 174.700 0.133 0.000 1.034 148 T CA -0.186 61.958 62.100 0.072 0.000 0.953 148 T CB 1.243 70.252 68.868 0.236 0.000 0.968 148 T HN 0.832 nan 8.240 nan 0.000 0.462 149 S N 2.736 118.444 115.700 0.013 0.000 2.368 149 S HA -0.069 4.401 4.470 -0.001 0.000 0.225 149 S C 0.817 175.643 174.600 0.377 0.000 1.030 149 S CA 0.521 58.836 58.200 0.192 0.000 0.999 149 S CB -0.099 63.199 63.200 0.163 0.000 0.844 149 S HN 0.677 nan 8.310 nan 0.000 0.459 150 N N 1.474 120.328 118.700 0.257 0.000 2.399 150 N HA 0.193 4.932 4.740 -0.001 0.000 0.284 150 N C -1.918 173.753 175.510 0.268 0.000 1.025 150 N CA -0.424 52.786 53.050 0.267 0.000 0.885 150 N CB 1.044 39.668 38.487 0.227 0.000 1.339 150 N HN 0.232 nan 8.380 nan 0.000 0.487 151 N N 2.960 121.836 118.700 0.294 0.000 2.602 151 N HA 0.068 4.808 4.740 -0.001 0.000 0.238 151 N C 0.809 176.517 175.510 0.330 0.000 1.084 151 N CA -0.097 53.144 53.050 0.319 0.000 0.952 151 N CB 1.044 39.695 38.487 0.272 0.000 1.244 151 N HN 0.538 nan 8.380 nan 0.000 0.512 152 T N 0.767 115.547 114.554 0.377 0.000 2.778 152 T HA -0.098 4.251 4.350 -0.001 0.000 0.269 152 T C 1.889 176.732 174.700 0.237 0.000 1.050 152 T CA 1.015 63.314 62.100 0.333 0.000 1.137 152 T CB 0.195 69.301 68.868 0.397 0.000 0.860 152 T HN 0.445 nan 8.240 nan 0.000 0.468 153 I N -1.175 119.494 120.570 0.165 0.000 2.852 153 I HA 0.036 4.205 4.170 -0.001 0.000 0.264 153 I C 1.596 177.526 176.117 -0.312 0.000 1.179 153 I CA 0.932 62.142 61.300 -0.149 0.000 1.480 153 I CB 0.045 37.764 38.000 -0.468 0.000 1.111 153 I HN 0.205 nan 8.210 nan 0.000 0.441 154 Y N 0.192 120.518 120.300 0.043 0.000 2.481 154 Y HA 0.281 4.831 4.550 -0.001 0.000 0.258 154 Y C 1.762 177.769 175.900 0.178 0.000 1.103 154 Y CA 0.449 58.572 58.100 0.039 0.000 1.287 154 Y CB 0.611 39.140 38.460 0.115 0.000 1.108 154 Y HN 0.180 nan 8.280 nan 0.000 0.529 155 G N 1.335 110.312 108.800 0.295 0.000 2.142 155 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.225 155 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.225 155 G C 0.078 175.157 174.900 0.298 0.000 1.015 155 G CA 0.326 45.595 45.100 0.282 0.000 0.716 155 G HN 0.403 nan 8.290 nan 0.000 0.508 156 T N -3.093 111.635 114.554 0.289 0.000 2.932 156 T HA 0.786 5.136 4.350 -0.001 0.000 0.289 156 T C -0.637 174.194 174.700 0.219 0.000 1.039 156 T CA -0.205 62.031 62.100 0.226 0.000 1.024 156 T CB 2.848 71.837 68.868 0.201 0.000 1.090 156 T HN 0.738 nan 8.240 nan 0.000 0.496 157 Q N 0.657 120.560 119.800 0.171 0.000 2.320 157 Q HA 0.345 4.684 4.340 -0.001 0.000 0.272 157 Q C -1.719 174.380 176.000 0.166 0.000 1.023 157 Q CA -0.832 55.103 55.803 0.220 0.000 0.855 157 Q CB 1.774 30.631 28.738 0.199 0.000 1.367 157 Q HN 0.758 nan 8.270 nan 0.000 0.406 158 Y N 2.543 122.905 120.300 0.103 0.000 2.810 158 Y HA -0.115 4.434 4.550 -0.001 0.000 0.332 158 Y C 1.354 177.170 175.900 -0.140 0.000 1.243 158 Y CA 0.685 58.787 58.100 0.003 0.000 1.537 158 Y CB 0.643 39.076 38.460 -0.045 0.000 1.265 158 Y HN 0.599 nan 8.280 nan 0.000 0.572 159 Q N 2.129 121.904 119.800 -0.041 0.000 2.354 159 Q HA 0.025 4.364 4.340 -0.001 0.000 0.203 159 Q C 0.044 175.956 176.000 -0.147 0.000 0.933 159 Q CA 0.655 56.409 55.803 -0.081 0.000 0.901 159 Q CB 0.017 28.704 28.738 -0.084 0.000 1.007 159 Q HN 0.821 nan 8.270 nan 0.000 0.495 160 N N -1.374 117.212 118.700 -0.191 0.000 3.020 160 N HA 0.288 5.028 4.740 -0.001 0.000 0.248 160 N C -1.491 173.915 175.510 -0.173 0.000 1.480 160 N CA -0.556 52.376 53.050 -0.197 0.000 0.874 160 N CB 0.648 39.157 38.487 0.036 0.000 1.433 160 N HN -0.156 nan 8.380 nan 0.000 0.530 161 F N -0.043 120.097 119.950 0.316 0.000 2.522 161 F HA 0.565 5.091 4.527 -0.001 0.000 0.324 161 F C -1.889 173.804 175.800 -0.178 0.000 1.077 161 F CA -1.749 56.306 58.000 0.091 0.000 0.944 161 F CB 2.318 41.309 39.000 -0.015 0.000 1.175 161 F HN 0.195 nan 8.300 nan 0.000 0.468 162 P HA 0.062 nan 4.420 nan 0.000 0.274 162 P C -1.072 176.112 177.300 -0.193 0.000 1.231 162 P CA -0.280 62.486 63.100 -0.556 0.000 0.790 162 P CB 0.895 32.176 31.700 -0.699 0.000 0.951 163 E N 2.035 122.179 120.200 -0.093 0.000 2.105 163 E HA 0.299 4.648 4.350 -0.001 0.000 0.285 163 E C -0.311 176.279 176.600 -0.017 0.000 1.055 163 E CA -0.398 55.972 56.400 -0.050 0.000 0.843 163 E CB 0.535 30.232 29.700 -0.005 0.000 1.067 163 E HN 0.305 nan 8.360 nan 0.000 0.398 164 I N 3.103 123.663 120.570 -0.016 0.000 2.465 164 I HA 0.185 4.354 4.170 -0.001 0.000 0.291 164 I C 0.642 176.799 176.117 0.067 0.000 1.014 164 I CA -0.551 60.790 61.300 0.069 0.000 1.093 164 I CB 1.456 39.489 38.000 0.055 0.000 1.267 164 I HN 0.451 nan 8.210 nan 0.000 0.431 165 N N 3.157 121.939 118.700 0.136 0.000 2.113 165 N HA -0.016 4.723 4.740 -0.001 0.000 0.223 165 N C 1.273 176.841 175.510 0.096 0.000 1.310 165 N CA 0.083 53.179 53.050 0.077 0.000 0.896 165 N CB 0.680 39.201 38.487 0.056 0.000 1.097 165 N HN 0.663 nan 8.380 nan 0.000 0.507 166 H N 0.006 119.076 119.070 -0.000 0.000 2.525 166 H HA 0.446 5.001 4.556 -0.001 0.000 0.275 166 H C 0.183 175.510 175.328 -0.002 0.000 0.984 166 H CA 0.224 56.272 56.048 -0.001 0.000 1.264 166 H CB 0.581 30.343 29.762 -0.000 0.000 1.432 166 H HN 0.016 nan 8.280 nan 0.000 0.549 167 A N 1.201 123.675 122.820 -0.577 0.000 2.610 167 A HA 0.543 4.862 4.320 -0.001 0.000 0.291 167 A C -2.947 174.507 177.584 -0.216 0.000 1.086 167 A CA -1.577 50.181 52.037 -0.465 0.000 0.677 167 A CB 1.415 19.997 19.000 -0.696 0.000 1.278 167 A HN 0.084 nan 8.150 nan 0.000 0.414 168 P HA 0.398 nan 4.420 nan 0.000 0.275 168 P C -0.723 176.579 177.300 0.004 0.000 1.227 168 P CA -0.219 62.865 63.100 -0.028 0.000 0.781 168 P CB 0.593 32.295 31.700 0.004 0.000 0.906 169 L N 4.689 125.906 121.223 -0.010 0.000 2.290 169 L HA 0.323 4.662 4.340 -0.001 0.000 0.284 169 L C -0.625 176.296 176.870 0.085 0.000 1.078 169 L CA 0.022 54.863 54.840 0.002 0.000 0.815 169 L CB -0.289 41.693 42.059 -0.127 0.000 1.162 169 L HN 0.171 nan 8.230 nan 0.000 0.435 170 I N 5.190 125.786 120.570 0.043 0.000 2.433 170 I HA 0.658 4.827 4.170 -0.001 0.000 0.292 170 I C -0.017 175.985 176.117 -0.192 0.000 1.001 170 I CA -0.697 60.595 61.300 -0.014 0.000 1.119 170 I CB 1.123 39.111 38.000 -0.021 0.000 1.289 170 I HN 0.749 nan 8.210 nan 0.000 0.438 171 A N 4.129 126.765 122.820 -0.305 0.000 2.374 171 A HA 0.476 4.795 4.320 -0.001 0.000 0.305 171 A C -0.750 176.382 177.584 -0.754 0.000 1.053 171 A CA -0.598 51.111 52.037 -0.546 0.000 0.726 171 A CB 1.200 19.825 19.000 -0.625 0.000 1.229 171 A HN 0.659 nan 8.150 nan 0.000 0.431 172 D N 3.037 122.965 120.400 -0.787 0.000 2.359 172 D HA 0.275 4.914 4.640 -0.001 0.000 0.250 172 D C 0.314 176.324 176.300 -0.484 0.000 1.264 172 D CA 0.223 53.698 54.000 -0.875 0.000 0.911 172 D CB 0.248 40.893 40.800 -0.259 0.000 1.056 172 D HN 0.443 nan 8.370 nan 0.000 0.499 173 M N 2.402 121.704 119.600 -0.498 0.000 2.655 173 M HA 0.056 4.535 4.480 -0.001 0.000 0.311 173 M C 1.593 177.777 176.300 -0.195 0.000 1.229 173 M CA -0.364 54.766 55.300 -0.284 0.000 0.972 173 M CB 0.437 32.846 32.600 -0.318 0.000 1.366 173 M HN 0.173 nan 8.290 nan 0.000 0.500 174 S N 1.175 116.747 115.700 -0.213 0.000 2.372 174 S HA -0.156 4.313 4.470 -0.001 0.000 0.227 174 S C 1.797 176.315 174.600 -0.137 0.000 1.044 174 S CA 2.250 60.339 58.200 -0.185 0.000 1.050 174 S CB -0.167 62.886 63.200 -0.245 0.000 0.901 174 S HN 0.688 nan 8.310 nan 0.000 0.447 175 S N 0.618 116.290 115.700 -0.046 0.000 2.557 175 S HA 0.149 4.619 4.470 -0.001 0.000 0.223 175 S C 0.384 175.091 174.600 0.177 0.000 0.969 175 S CA 0.217 58.466 58.200 0.081 0.000 0.927 175 S CB 0.129 63.475 63.200 0.244 0.000 0.806 175 S HN 0.632 nan 8.310 nan 0.000 0.489 176 D N -0.071 120.385 120.400 0.093 0.000 2.530 176 D HA 0.175 4.815 4.640 -0.001 0.000 0.253 176 D C 0.028 176.365 176.300 0.061 0.000 1.338 176 D CA -0.624 53.453 54.000 0.128 0.000 0.806 176 D CB -0.763 40.138 40.800 0.169 0.000 1.160 176 D HN 0.340 nan 8.370 nan 0.000 0.514 177 I N 1.710 122.272 120.570 -0.014 0.000 2.752 177 I HA 0.077 4.246 4.170 -0.001 0.000 0.289 177 I C 0.836 176.947 176.117 -0.009 0.000 1.197 177 I CA -0.057 61.214 61.300 -0.049 0.000 1.432 177 I CB 0.252 38.193 38.000 -0.099 0.000 1.359 177 I HN 0.148 nan 8.210 nan 0.000 0.571 178 L N 5.475 126.694 121.223 -0.008 0.000 3.843 178 L HA -0.248 4.091 4.340 -0.001 0.000 0.411 178 L C 1.307 178.205 176.870 0.045 0.000 1.205 178 L CA 1.675 56.521 54.840 0.010 0.000 0.945 178 L CB -2.199 39.861 42.059 0.001 0.000 1.929 178 L HN 0.926 nan 8.230 nan 0.000 0.934 179 S N -1.396 114.345 115.700 0.069 0.000 2.556 179 S HA 0.390 4.860 4.470 -0.001 0.000 0.216 179 S C 0.660 175.308 174.600 0.080 0.000 0.970 179 S CA 0.189 58.447 58.200 0.096 0.000 0.912 179 S CB 0.202 63.483 63.200 0.135 0.000 0.790 179 S HN 0.787 nan 8.310 nan 0.000 0.504 180 R N -1.272 119.268 120.500 0.068 0.000 2.741 180 R HA 0.510 4.849 4.340 -0.001 0.000 0.276 180 R C -3.706 172.629 176.300 0.058 0.000 1.028 180 R CA -1.738 54.401 56.100 0.065 0.000 0.865 180 R CB -0.677 29.676 30.300 0.089 0.000 1.268 180 R HN -0.085 nan 8.270 nan 0.000 0.475 181 P HA 0.188 nan 4.420 nan 0.000 0.269 181 P C -1.224 176.130 177.300 0.091 0.000 1.215 181 P CA -0.440 62.691 63.100 0.051 0.000 0.780 181 P CB 0.460 32.187 31.700 0.044 0.000 0.898 182 L N 1.764 123.032 121.223 0.075 0.000 2.464 182 L HA 0.427 4.766 4.340 -0.001 0.000 0.266 182 L C -0.418 176.510 176.870 0.097 0.000 0.965 182 L CA -0.765 54.144 54.840 0.115 0.000 0.833 182 L CB 1.988 44.063 42.059 0.027 0.000 1.296 182 L HN 0.162 nan 8.230 nan 0.000 0.405 183 K N 3.664 124.164 120.400 0.168 0.000 2.206 183 K HA 0.314 4.633 4.320 -0.001 0.000 0.268 183 K C 0.485 177.164 176.600 0.131 0.000 1.111 183 K CA -0.245 56.105 56.287 0.105 0.000 0.955 183 K CB 0.713 33.266 32.500 0.089 0.000 1.406 183 K HN 0.614 nan 8.250 nan 0.000 0.427 184 V N 2.902 122.826 119.914 0.017 0.000 2.568 184 V HA -0.273 3.846 4.120 -0.001 0.000 0.253 184 V C 1.606 177.675 176.094 -0.043 0.000 1.072 184 V CA 2.029 64.292 62.300 -0.061 0.000 1.084 184 V CB -0.861 30.738 31.823 -0.373 0.000 0.676 184 V HN 0.845 nan 8.190 nan 0.000 0.469 185 N N -0.022 118.649 118.700 -0.048 0.000 2.521 185 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 185 N C 1.466 176.994 175.510 0.031 0.000 1.146 185 N CA 0.635 53.724 53.050 0.065 0.000 0.893 185 N CB -0.468 38.071 38.487 0.087 0.000 0.975 185 N HN 0.528 nan 8.380 nan 0.000 0.451 186 Q N -0.976 118.762 119.800 -0.103 0.000 2.436 186 Q HA 0.090 4.429 4.340 -0.001 0.000 0.209 186 Q C -0.563 175.105 176.000 -0.554 0.000 0.965 186 Q CA 0.628 56.185 55.803 -0.410 0.000 0.910 186 Q CB 0.030 28.337 28.738 -0.719 0.000 0.980 186 Q HN 0.414 nan 8.270 nan 0.000 0.491 187 F N -2.291 117.640 119.950 -0.032 0.000 2.538 187 F HA 0.416 4.942 4.527 -0.001 0.000 0.325 187 F C 1.207 177.063 175.800 0.093 0.000 1.066 187 F CA -0.935 57.044 58.000 -0.035 0.000 0.946 187 F CB 1.139 40.059 39.000 -0.134 0.000 1.199 187 F HN -0.223 nan 8.300 nan 0.000 0.473 188 G N 0.931 109.853 108.800 0.204 0.000 2.453 188 G HA2 0.128 4.087 3.960 -0.001 0.000 0.215 188 G HA3 0.128 4.087 3.960 -0.001 0.000 0.215 188 G C 0.108 175.061 174.900 0.088 0.000 1.147 188 G CA 0.375 45.533 45.100 0.098 0.000 0.802 188 G HN 0.454 nan 8.290 nan 0.000 0.535 189 M N 0.111 119.765 119.600 0.090 0.000 2.426 189 M HA 0.498 4.977 4.480 -0.001 0.000 0.289 189 M C -2.355 173.910 176.300 -0.057 0.000 1.168 189 M CA -0.541 54.763 55.300 0.007 0.000 0.933 189 M CB 2.196 34.739 32.600 -0.096 0.000 1.750 189 M HN -0.078 nan 8.290 nan 0.000 0.494 190 I N 5.053 125.549 120.570 -0.125 0.000 2.545 190 I HA 0.534 4.703 4.170 -0.001 0.000 0.292 190 I C -1.450 174.614 176.117 -0.088 0.000 1.040 190 I CA -0.701 60.430 61.300 -0.282 0.000 1.068 190 I CB 2.254 39.965 38.000 -0.482 0.000 1.251 190 I HN 0.699 nan 8.210 nan 0.000 0.424 191 Y N 4.257 124.453 120.300 -0.172 0.000 2.553 191 Y HA 0.938 5.487 4.550 -0.002 0.000 0.347 191 Y C -1.019 174.813 175.900 -0.114 0.000 1.019 191 Y CA -1.374 56.662 58.100 -0.107 0.000 1.032 191 Y CB 1.786 40.216 38.460 -0.049 0.000 1.284 191 Y HN 0.547 nan 8.280 nan 0.000 0.466 192 A N 1.551 124.392 122.820 0.034 0.000 2.480 192 A HA 0.640 4.959 4.320 -0.001 0.000 0.289 192 A C -0.242 177.319 177.584 -0.037 0.000 1.044 192 A CA -0.353 51.643 52.037 -0.068 0.000 0.761 192 A CB 0.528 19.459 19.000 -0.116 0.000 1.289 192 A HN 1.578 nan 8.150 nan 0.000 0.401 193 G N 0.779 109.530 108.800 -0.082 0.000 2.432 193 G HA2 0.512 4.471 3.960 -0.001 0.000 0.239 193 G HA3 0.512 4.471 3.960 -0.001 0.000 0.239 193 G C 1.046 175.876 174.900 -0.117 0.000 1.291 193 G CA 0.327 45.364 45.100 -0.105 0.000 0.863 193 G HN 1.788 nan 8.290 nan 0.000 0.560 194 A N 1.897 124.655 122.820 -0.103 0.000 2.066 194 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 194 A C 2.237 179.730 177.584 -0.151 0.000 1.157 194 A CA 1.468 53.434 52.037 -0.118 0.000 0.670 194 A CB -0.136 18.794 19.000 -0.116 0.000 0.804 194 A HN 0.734 nan 8.150 nan 0.000 0.453 195 Q N 0.328 120.038 119.800 -0.150 0.000 2.515 195 Q HA -0.069 4.271 4.340 -0.001 0.000 0.212 195 Q C 0.893 176.751 176.000 -0.237 0.000 0.970 195 Q CA 1.192 56.903 55.803 -0.154 0.000 0.941 195 Q CB -0.200 28.473 28.738 -0.108 0.000 0.998 195 Q HN 0.695 nan 8.270 nan 0.000 0.518 196 K N 0.018 120.216 120.400 -0.338 0.000 2.262 196 K HA 0.100 4.419 4.320 -0.001 0.000 0.200 196 K C 0.865 176.987 176.600 -0.797 0.000 1.058 196 K CA 0.773 56.642 56.287 -0.696 0.000 0.974 196 K CB 0.352 32.415 32.500 -0.728 0.000 0.910 196 K HN 0.098 nan 8.250 nan 0.000 0.484 197 N N -0.119 118.328 118.700 -0.421 0.000 2.143 197 N HA 0.220 4.959 4.740 -0.001 0.000 0.229 197 N C 0.332 175.787 175.510 -0.092 0.000 1.294 197 N CA 0.065 52.986 53.050 -0.214 0.000 0.883 197 N CB 0.880 39.303 38.487 -0.106 0.000 1.148 197 N HN -0.022 nan 8.380 nan 0.000 0.511 198 L N -1.427 119.723 121.223 -0.121 0.000 3.086 198 L HA 0.543 4.882 4.340 -0.001 0.000 0.274 198 L C 0.813 177.616 176.870 -0.111 0.000 1.184 198 L CA 0.137 54.928 54.840 -0.081 0.000 1.002 198 L CB 0.787 42.798 42.059 -0.080 0.000 1.383 198 L HN 0.196 nan 8.230 nan 0.000 0.582 199 G N 0.668 109.387 108.800 -0.135 0.000 2.295 199 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.155 199 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.155 199 G C -3.087 171.733 174.900 -0.132 0.000 1.307 199 G CA -0.468 44.544 45.100 -0.148 0.000 1.140 199 G HN -0.163 nan 8.290 nan 0.000 0.470 200 P HA 0.473 nan 4.420 nan 0.000 0.283 200 P C 0.207 177.462 177.300 -0.075 0.000 1.278 200 P CA 0.206 63.258 63.100 -0.080 0.000 0.834 200 P CB 1.633 33.297 31.700 -0.060 0.000 1.150 201 S N -1.386 114.285 115.700 -0.048 0.000 2.600 201 S HA 0.493 4.962 4.470 -0.001 0.000 0.265 201 S C 1.199 175.779 174.600 -0.034 0.000 1.325 201 S CA 0.438 58.611 58.200 -0.046 0.000 1.002 201 S CB -0.166 63.017 63.200 -0.028 0.000 0.921 201 S HN 0.972 nan 8.310 nan 0.000 0.554 202 G N -1.049 107.728 108.800 -0.038 0.000 2.213 202 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.226 202 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.226 202 G C -0.104 174.776 174.900 -0.035 0.000 0.992 202 G CA -0.004 45.079 45.100 -0.028 0.000 0.632 202 G HN 1.529 nan 8.290 nan 0.000 0.511 203 V N 0.758 120.641 119.914 -0.051 0.000 2.876 203 V HA 0.851 4.970 4.120 -0.001 0.000 0.312 203 V C -0.703 175.370 176.094 -0.035 0.000 1.085 203 V CA 0.299 62.574 62.300 -0.042 0.000 0.945 203 V CB 2.395 34.171 31.823 -0.079 0.000 1.017 203 V HN 0.384 nan 8.190 nan 0.000 0.428 204 T N 4.759 119.316 114.554 0.005 0.000 2.812 204 T HA 0.522 4.871 4.350 -0.001 0.000 0.282 204 T C -0.705 174.052 174.700 0.096 0.000 0.990 204 T CA -0.269 61.841 62.100 0.016 0.000 0.960 204 T CB 1.452 70.311 68.868 -0.015 0.000 0.948 204 T HN 0.518 nan 8.240 nan 0.000 0.438 205 V N 4.345 124.320 119.914 0.101 0.000 2.432 205 V HA 0.427 4.547 4.120 -0.001 0.000 0.275 205 V C -0.117 176.034 176.094 0.094 0.000 1.043 205 V CA -0.488 61.906 62.300 0.157 0.000 0.925 205 V CB 1.352 33.254 31.823 0.132 0.000 0.985 205 V HN 0.686 nan 8.190 nan 0.000 0.466 206 V N 6.863 126.818 119.914 0.068 0.000 2.443 206 V HA 0.484 4.603 4.120 -0.001 0.000 0.293 206 V C -0.283 175.805 176.094 -0.010 0.000 1.021 206 V CA -0.390 61.941 62.300 0.052 0.000 0.848 206 V CB 1.622 33.495 31.823 0.084 0.000 0.998 206 V HN 0.679 nan 8.190 nan 0.000 0.424 207 I N 6.088 126.644 120.570 -0.023 0.000 2.321 207 I HA 0.596 4.765 4.170 -0.001 0.000 0.291 207 I C -0.211 175.936 176.117 0.049 0.000 0.998 207 I CA -0.701 60.592 61.300 -0.013 0.000 1.227 207 I CB 1.675 39.635 38.000 -0.066 0.000 1.368 207 I HN 0.531 nan 8.210 nan 0.000 0.466 208 V N 2.619 122.580 119.914 0.078 0.000 2.789 208 V HA 0.502 4.621 4.120 -0.001 0.000 0.311 208 V C -0.346 175.712 176.094 -0.060 0.000 1.073 208 V CA -1.169 61.132 62.300 0.002 0.000 0.921 208 V CB 1.740 33.479 31.823 -0.141 0.000 1.009 208 V HN 0.700 nan 8.190 nan 0.000 0.426 209 K N 2.912 123.156 120.400 -0.260 0.000 2.378 209 K HA 0.256 4.575 4.320 -0.001 0.000 0.288 209 K C 1.017 177.415 176.600 -0.337 0.000 1.057 209 K CA -0.068 55.827 56.287 -0.654 0.000 0.971 209 K CB 0.645 32.789 32.500 -0.593 0.000 0.975 209 K HN 0.812 nan 8.250 nan 0.000 0.475 210 K N 2.100 122.328 120.400 -0.286 0.000 2.063 210 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 210 K C 1.082 177.607 176.600 -0.124 0.000 1.048 210 K CA 2.051 58.248 56.287 -0.150 0.000 0.928 210 K CB 0.015 32.452 32.500 -0.104 0.000 0.713 210 K HN 0.715 nan 8.250 nan 0.000 0.442 211 D N 0.677 120.990 120.400 -0.144 0.000 2.347 211 D HA -0.126 4.514 4.640 -0.001 0.000 0.215 211 D C 1.700 177.948 176.300 -0.087 0.000 0.976 211 D CA 0.321 54.263 54.000 -0.096 0.000 0.884 211 D CB -0.181 40.567 40.800 -0.087 0.000 0.915 211 D HN 0.081 nan 8.370 nan 0.000 0.526 212 L N -0.781 120.373 121.223 -0.114 0.000 2.217 212 L HA 0.214 4.553 4.340 -0.001 0.000 0.211 212 L C 1.221 178.053 176.870 -0.064 0.000 1.107 212 L CA 1.453 56.241 54.840 -0.088 0.000 0.783 212 L CB -0.010 41.983 42.059 -0.110 0.000 0.919 212 L HN 0.153 nan 8.230 nan 0.000 0.442 213 L N -0.362 120.819 121.223 -0.070 0.000 3.519 213 L HA 0.196 4.535 4.340 -0.001 0.000 0.323 213 L C 0.474 177.350 176.870 0.010 0.000 1.289 213 L CA -0.049 54.774 54.840 -0.029 0.000 1.039 213 L CB 0.073 42.069 42.059 -0.104 0.000 1.438 213 L HN 0.296 nan 8.230 nan 0.000 0.619 214 N N -0.631 118.062 118.700 -0.011 0.000 2.313 214 N HA 0.093 4.832 4.740 -0.001 0.000 0.207 214 N C 0.298 175.808 175.510 -0.000 0.000 1.141 214 N CA 0.350 53.400 53.050 -0.000 0.000 0.830 214 N CB -0.165 38.313 38.487 -0.015 0.000 1.008 214 N HN 0.193 nan 8.380 nan 0.000 0.481 215 T N -1.408 113.149 114.554 0.005 0.000 2.856 215 T HA 0.643 4.992 4.350 -0.001 0.000 0.283 215 T C 0.122 174.825 174.700 0.004 0.000 1.008 215 T CA -0.692 61.408 62.100 0.000 0.000 0.997 215 T CB 0.770 69.636 68.868 -0.002 0.000 0.992 215 T HN 0.444 nan 8.240 nan 0.000 0.454 216 K N 1.647 122.043 120.400 -0.008 0.000 2.484 216 K HA 0.540 4.860 4.320 -0.001 0.000 0.280 216 K C 0.014 176.611 176.600 -0.005 0.000 1.013 216 K CA -0.153 56.125 56.287 -0.015 0.000 1.029 216 K CB -0.363 32.123 32.500 -0.023 0.000 0.902 216 K HN 0.770 nan 8.250 nan 0.000 0.481 217 V N 2.184 122.095 119.914 -0.005 0.000 2.347 217 V HA 0.508 4.627 4.120 -0.001 0.000 0.280 217 V C 0.827 176.917 176.094 -0.006 0.000 1.021 217 V CA -0.687 61.615 62.300 0.004 0.000 0.847 217 V CB 0.521 32.355 31.823 0.018 0.000 0.990 217 V HN 1.041 nan 8.190 nan 0.000 0.444 218 E N 3.481 123.680 120.200 -0.002 0.000 2.465 218 E HA 0.169 4.518 4.350 -0.001 0.000 0.260 218 E C 0.745 177.343 176.600 -0.003 0.000 0.980 218 E CA 0.483 56.880 56.400 -0.004 0.000 0.927 218 E CB 0.116 29.816 29.700 -0.000 0.000 0.934 218 E HN 0.844 nan 8.360 nan 0.000 0.459 219 Q N -0.824 118.972 119.800 -0.008 0.000 2.431 219 Q HA -0.148 4.191 4.340 -0.001 0.000 0.230 219 Q C -0.632 175.361 176.000 -0.011 0.000 0.701 219 Q CA 0.848 56.647 55.803 -0.007 0.000 1.290 219 Q CB -1.602 27.136 28.738 0.000 0.000 1.362 219 Q HN 0.624 nan 8.270 nan 0.000 0.762 220 V N 2.041 121.943 119.914 -0.020 0.000 2.427 220 V HA 0.380 4.499 4.120 -0.001 0.000 0.286 220 V C -1.991 174.075 176.094 -0.047 0.000 1.034 220 V CA -1.240 61.042 62.300 -0.030 0.000 0.893 220 V CB 1.474 33.277 31.823 -0.034 0.000 0.982 220 V HN 0.063 nan 8.190 nan 0.000 0.452 221 P HA 0.047 nan 4.420 nan 0.000 0.264 221 P C 1.119 178.366 177.300 -0.089 0.000 1.183 221 P CA 0.353 63.423 63.100 -0.050 0.000 0.763 221 P CB 0.397 32.077 31.700 -0.034 0.000 0.807 222 T N 1.989 116.478 114.554 -0.108 0.000 2.653 222 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 222 T C 1.693 176.215 174.700 -0.296 0.000 1.035 222 T CA 1.418 63.389 62.100 -0.216 0.000 1.154 222 T CB -0.432 68.308 68.868 -0.213 0.000 0.862 222 T HN 0.387 nan 8.240 nan 0.000 0.441 223 M N 0.363 119.870 119.600 -0.155 0.000 2.374 223 M HA 0.139 4.618 4.480 -0.001 0.000 0.264 223 M C 1.652 177.969 176.300 0.028 0.000 1.067 223 M CA 1.073 56.350 55.300 -0.038 0.000 1.103 223 M CB -0.843 31.799 32.600 0.070 0.000 1.402 223 M HN 0.281 nan 8.290 nan 0.000 0.444 224 L N -0.840 120.336 121.223 -0.077 0.000 2.667 224 L HA 0.111 4.450 4.340 -0.001 0.000 0.232 224 L C 0.362 177.110 176.870 -0.204 0.000 1.138 224 L CA -0.117 54.648 54.840 -0.126 0.000 0.921 224 L CB 0.054 42.052 42.059 -0.102 0.000 1.180 224 L HN 0.203 nan 8.230 nan 0.000 0.487 225 Q N -0.982 118.707 119.800 -0.185 0.000 2.256 225 Q HA 0.135 4.474 4.340 -0.001 0.000 0.254 225 Q C 0.088 176.001 176.000 -0.146 0.000 0.916 225 Q CA -0.345 55.355 55.803 -0.172 0.000 0.932 225 Q CB 1.117 29.768 28.738 -0.145 0.000 1.207 225 Q HN 0.159 nan 8.270 nan 0.000 0.426 226 Y N 1.222 121.536 120.300 0.024 0.000 2.274 226 Y HA -0.292 4.257 4.550 -0.002 0.000 0.290 226 Y C 2.248 178.155 175.900 0.013 0.000 1.145 226 Y CA 1.251 59.385 58.100 0.058 0.000 1.203 226 Y CB -0.036 38.431 38.460 0.013 0.000 0.984 226 Y HN 0.829 nan 8.280 nan 0.000 0.533 227 A N -0.313 122.560 122.820 0.089 0.000 1.940 227 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 227 A C 2.260 179.797 177.584 -0.078 0.000 1.176 227 A CA 2.309 54.352 52.037 0.009 0.000 0.631 227 A CB -1.226 17.764 19.000 -0.017 0.000 0.814 227 A HN 0.419 nan 8.150 nan 0.000 0.446 228 T N -0.614 113.805 114.554 -0.224 0.000 2.684 228 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 228 T C 1.788 176.258 174.700 -0.383 0.000 1.036 228 T CA 1.664 63.493 62.100 -0.452 0.000 1.148 228 T CB -0.479 67.874 68.868 -0.859 0.000 0.863 228 T HN 0.670 nan 8.240 nan 0.000 0.436 229 H N 0.199 119.245 119.070 -0.040 0.000 2.436 229 H HA 0.193 4.748 4.556 -0.002 0.000 0.294 229 H C 2.380 177.742 175.328 0.056 0.000 1.048 229 H CA 0.701 56.771 56.048 0.037 0.000 1.353 229 H CB -0.261 29.528 29.762 0.045 0.000 1.414 229 H HN 0.344 nan 8.280 nan 0.000 0.536 230 I N 1.082 121.733 120.570 0.135 0.000 2.142 230 I HA -0.239 3.930 4.170 -0.001 0.000 0.240 230 I C 2.527 178.678 176.117 0.058 0.000 1.078 230 I CA 1.140 62.491 61.300 0.084 0.000 1.343 230 I CB -0.151 37.886 38.000 0.061 0.000 1.046 230 I HN 0.079 nan 8.210 nan 0.000 0.405 231 K N 0.585 121.003 120.400 0.030 0.000 2.103 231 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 231 K C 1.959 178.593 176.600 0.056 0.000 1.048 231 K CA 1.923 58.226 56.287 0.027 0.000 0.930 231 K CB -0.217 32.283 32.500 0.001 0.000 0.716 231 K HN 0.416 nan 8.250 nan 0.000 0.444 232 S N 0.170 115.919 115.700 0.082 0.000 2.577 232 S HA -0.009 4.460 4.470 -0.001 0.000 0.219 232 S C 0.106 174.794 174.600 0.146 0.000 0.962 232 S CA 0.166 58.442 58.200 0.126 0.000 0.921 232 S CB 0.153 63.469 63.200 0.194 0.000 0.789 232 S HN 0.260 nan 8.310 nan 0.000 0.497 233 D N 1.335 121.819 120.400 0.141 0.000 2.701 233 D HA -0.202 4.438 4.640 -0.001 0.000 0.235 233 D C 0.123 176.585 176.300 0.271 0.000 1.155 233 D CA 0.908 55.016 54.000 0.180 0.000 0.649 233 D CB -2.076 38.839 40.800 0.192 0.000 1.050 233 D HN 0.451 nan 8.370 nan 0.000 0.425 234 S N -2.042 113.820 115.700 0.271 0.000 3.561 234 S HA -0.250 4.219 4.470 -0.001 0.000 0.318 234 S C 0.873 175.666 174.600 0.322 0.000 1.181 234 S CA 0.878 59.279 58.200 0.334 0.000 0.916 234 S CB -1.371 62.035 63.200 0.344 0.000 0.966 234 S HN 0.603 nan 8.310 nan 0.000 0.550 235 L N -0.442 120.934 121.223 0.254 0.000 3.202 235 L HA 0.301 4.640 4.340 -0.001 0.000 0.278 235 L C 1.363 178.351 176.870 0.197 0.000 1.268 235 L CA -0.249 54.707 54.840 0.195 0.000 1.034 235 L CB -0.047 42.086 42.059 0.122 0.000 1.407 235 L HN 0.393 nan 8.230 nan 0.000 0.581 236 Y N 2.061 122.438 120.300 0.128 0.000 2.114 236 Y HA -0.155 4.395 4.550 -0.001 0.000 0.284 236 Y C 1.465 177.401 175.900 0.061 0.000 1.143 236 Y CA 1.489 59.626 58.100 0.063 0.000 1.135 236 Y CB 0.271 38.723 38.460 -0.014 0.000 0.980 236 Y HN 0.490 nan 8.280 nan 0.000 0.499 237 N N -1.406 117.309 118.700 0.025 0.000 3.100 237 N HA 0.147 4.886 4.740 -0.001 0.000 0.344 237 N C -0.999 174.426 175.510 -0.142 0.000 1.413 237 N CA -0.250 52.720 53.050 -0.133 0.000 0.752 237 N CB 0.343 38.800 38.487 -0.051 0.000 1.519 237 N HN -0.069 nan 8.380 nan 0.000 0.620 238 T N 2.425 116.834 114.554 -0.243 0.000 2.799 238 T HA 0.272 4.621 4.350 -0.001 0.000 0.296 238 T C -2.090 172.439 174.700 -0.285 0.000 0.947 238 T CA -0.439 61.366 62.100 -0.491 0.000 1.141 238 T CB 0.462 69.082 68.868 -0.413 0.000 0.891 238 T HN 0.458 nan 8.240 nan 0.000 0.533 239 P HA 0.284 nan 4.420 nan 0.000 0.276 239 P C -2.713 174.529 177.300 -0.097 0.000 1.261 239 P CA -2.073 60.985 63.100 -0.070 0.000 0.800 239 P CB -0.120 31.633 31.700 0.090 0.000 1.066 240 P HA 0.037 nan 4.420 nan 0.000 0.252 240 P C 1.055 178.360 177.300 0.009 0.000 1.727 240 P CA 0.042 63.132 63.100 -0.016 0.000 1.134 240 P CB -0.544 31.155 31.700 -0.001 0.000 1.876 241 T N -0.637 113.879 114.554 -0.063 0.000 2.746 241 T HA -0.212 4.137 4.350 -0.001 0.000 0.267 241 T C 1.440 176.216 174.700 0.126 0.000 1.039 241 T CA 0.826 62.895 62.100 -0.051 0.000 1.142 241 T CB -1.062 67.571 68.868 -0.391 0.000 0.866 241 T HN 0.105 nan 8.240 nan 0.000 0.444 242 F N 2.087 122.013 119.950 -0.040 0.000 2.186 242 F HA 0.080 4.606 4.527 -0.002 0.000 0.299 242 F C 2.581 178.420 175.800 0.065 0.000 1.090 242 F CA 0.848 58.850 58.000 0.004 0.000 1.307 242 F CB -0.455 38.516 39.000 -0.049 0.000 1.019 242 F HN 0.116 nan 8.300 nan 0.000 0.489 243 S N 0.637 116.355 115.700 0.031 0.000 2.368 243 S HA -0.153 4.316 4.470 -0.001 0.000 0.225 243 S C 2.145 176.631 174.600 -0.189 0.000 1.030 243 S CA 1.565 59.711 58.200 -0.091 0.000 0.999 243 S CB -0.432 62.742 63.200 -0.043 0.000 0.844 243 S HN 0.378 nan 8.310 nan 0.000 0.459 244 I N 0.185 120.676 120.570 -0.132 0.000 2.315 244 I HA -0.181 3.988 4.170 -0.001 0.000 0.248 244 I C 2.241 178.227 176.117 -0.218 0.000 1.117 244 I CA 1.226 62.371 61.300 -0.259 0.000 1.404 244 I CB -0.372 37.546 38.000 -0.136 0.000 1.071 244 I HN 0.318 nan 8.210 nan 0.000 0.419 245 Y N 1.458 121.614 120.300 -0.240 0.000 2.097 245 Y HA -0.311 4.238 4.550 -0.001 0.000 0.282 245 Y C 2.583 178.259 175.900 -0.374 0.000 1.152 245 Y CA 1.791 59.709 58.100 -0.303 0.000 1.136 245 Y CB -0.140 38.096 38.460 -0.373 0.000 0.975 245 Y HN -0.005 nan 8.280 nan 0.000 0.498 246 M N -0.363 118.882 119.600 -0.590 0.000 2.159 246 M HA -0.150 4.329 4.480 -0.001 0.000 0.263 246 M C 2.270 178.320 176.300 -0.416 0.000 1.063 246 M CA 1.287 56.226 55.300 -0.601 0.000 1.110 246 M CB -1.390 30.924 32.600 -0.477 0.000 1.374 246 M HN 0.532 nan 8.290 nan 0.000 0.411 247 L N 0.567 121.581 121.223 -0.347 0.000 2.042 247 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 247 L C 2.657 179.375 176.870 -0.252 0.000 1.076 247 L CA 1.887 56.558 54.840 -0.281 0.000 0.749 247 L CB -0.700 41.157 42.059 -0.337 0.000 0.893 247 L HN 0.183 nan 8.230 nan 0.000 0.432 248 R N 0.023 120.345 120.500 -0.298 0.000 2.083 248 R HA -0.193 4.146 4.340 -0.001 0.000 0.237 248 R C 2.025 178.202 176.300 -0.205 0.000 1.137 248 R CA 1.982 57.949 56.100 -0.223 0.000 0.951 248 R CB -0.803 29.368 30.300 -0.216 0.000 0.851 248 R HN 0.493 nan 8.270 nan 0.000 0.434 249 N N 0.108 118.606 118.700 -0.336 0.000 2.166 249 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 249 N C 1.802 177.247 175.510 -0.109 0.000 1.019 249 N CA 1.206 54.097 53.050 -0.265 0.000 0.856 249 N CB -0.341 37.897 38.487 -0.415 0.000 0.993 249 N HN 0.037 nan 8.380 nan 0.000 0.426 250 V N 1.141 120.981 119.914 -0.122 0.000 2.379 250 V HA -0.113 4.006 4.120 -0.001 0.000 0.245 250 V C 2.279 178.455 176.094 0.137 0.000 1.044 250 V CA 1.016 63.318 62.300 0.003 0.000 1.036 250 V CB -0.489 31.297 31.823 -0.062 0.000 0.664 250 V HN 0.235 nan 8.190 nan 0.000 0.453 251 L N -0.261 120.981 121.223 0.033 0.000 2.042 251 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 251 L C 2.403 179.298 176.870 0.041 0.000 1.076 251 L CA 1.654 56.516 54.840 0.036 0.000 0.749 251 L CB -0.760 41.293 42.059 -0.010 0.000 0.893 251 L HN 0.340 nan 8.230 nan 0.000 0.432 252 D N -0.792 119.628 120.400 0.034 0.000 2.149 252 D HA -0.245 4.395 4.640 -0.001 0.000 0.198 252 D C 1.763 178.107 176.300 0.073 0.000 0.990 252 D CA 1.166 55.186 54.000 0.034 0.000 0.839 252 D CB -0.130 40.683 40.800 0.021 0.000 0.948 252 D HN 0.466 nan 8.370 nan 0.000 0.460 253 W N 1.435 122.701 121.300 -0.058 0.000 2.381 253 W HA -0.067 4.592 4.660 -0.002 0.000 0.301 253 W C 2.039 178.539 176.519 -0.031 0.000 1.205 253 W CA 0.944 58.263 57.345 -0.043 0.000 1.285 253 W CB -0.422 29.008 29.460 -0.049 0.000 1.133 253 W HN -0.132 nan 8.180 nan 0.000 0.521 254 I N 1.043 121.523 120.570 -0.149 0.000 2.226 254 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 254 I C 2.560 178.493 176.117 -0.308 0.000 1.100 254 I CA 1.922 62.985 61.300 -0.395 0.000 1.374 254 I CB -0.754 37.185 38.000 -0.103 0.000 1.057 254 I HN -0.013 nan 8.210 nan 0.000 0.413 255 K N 1.048 121.352 120.400 -0.160 0.000 2.057 255 K HA -0.226 4.093 4.320 -0.001 0.000 0.207 255 K C 1.645 178.154 176.600 -0.151 0.000 1.049 255 K CA 1.905 58.118 56.287 -0.124 0.000 0.931 255 K CB -0.042 32.419 32.500 -0.065 0.000 0.714 255 K HN 0.183 nan 8.250 nan 0.000 0.440 256 D N 0.578 120.878 120.400 -0.167 0.000 2.178 256 D HA -0.129 4.511 4.640 -0.001 0.000 0.201 256 D C 1.411 177.584 176.300 -0.212 0.000 0.980 256 D CA 0.893 54.803 54.000 -0.149 0.000 0.842 256 D CB 0.054 40.793 40.800 -0.101 0.000 0.948 256 D HN 0.173 nan 8.370 nan 0.000 0.472 257 L N -0.927 120.077 121.223 -0.364 0.000 2.591 257 L HA 0.268 4.607 4.340 -0.001 0.000 0.228 257 L C 1.567 178.302 176.870 -0.224 0.000 1.133 257 L CA 0.493 55.132 54.840 -0.335 0.000 0.880 257 L CB 0.097 41.823 42.059 -0.555 0.000 1.033 257 L HN 0.159 nan 8.230 nan 0.000 0.450 258 G N -2.280 106.410 108.800 -0.183 0.000 2.159 258 G HA2 0.128 4.087 3.960 -0.001 0.000 0.170 258 G HA3 0.128 4.087 3.960 -0.001 0.000 0.170 258 G C 0.719 175.551 174.900 -0.113 0.000 1.007 258 G CA -0.264 44.763 45.100 -0.121 0.000 0.672 258 G HN 0.785 nan 8.290 nan 0.000 0.507 259 G N -0.684 108.030 108.800 -0.144 0.000 2.693 259 G HA2 0.275 4.234 3.960 -0.001 0.000 0.226 259 G HA3 0.275 4.234 3.960 -0.001 0.000 0.226 259 G C 1.245 176.092 174.900 -0.089 0.000 1.354 259 G CA 1.359 46.395 45.100 -0.106 0.000 0.873 259 G HN 1.856 nan 8.290 nan 0.000 0.562 260 A N -1.187 121.601 122.820 -0.053 0.000 1.969 260 A HA 0.143 4.462 4.320 -0.001 0.000 0.218 260 A C 2.114 179.688 177.584 -0.018 0.000 1.169 260 A CA 2.483 54.504 52.037 -0.028 0.000 0.635 260 A CB -0.453 18.540 19.000 -0.010 0.000 0.810 260 A HN 0.829 nan 8.150 nan 0.000 0.445 261 E N 0.111 120.297 120.200 -0.023 0.000 2.072 261 E HA 0.070 4.419 4.350 -0.001 0.000 0.190 261 E C 2.186 178.774 176.600 -0.019 0.000 0.982 261 E CA 1.208 57.601 56.400 -0.012 0.000 0.803 261 E CB -0.439 29.253 29.700 -0.012 0.000 0.755 261 E HN 0.554 nan 8.360 nan 0.000 0.453 262 A N 0.568 123.363 122.820 -0.042 0.000 1.929 262 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 262 A C 2.150 179.704 177.584 -0.050 0.000 1.176 262 A CA 0.925 52.931 52.037 -0.052 0.000 0.628 262 A CB -0.383 18.567 19.000 -0.083 0.000 0.816 262 A HN 0.234 nan 8.150 nan 0.000 0.444 263 I N -0.134 120.399 120.570 -0.061 0.000 2.439 263 I HA -0.048 4.122 4.170 -0.001 0.000 0.251 263 I C 2.522 178.648 176.117 0.015 0.000 1.139 263 I CA 0.787 62.062 61.300 -0.041 0.000 1.438 263 I CB -0.556 37.412 38.000 -0.054 0.000 1.085 263 I HN 0.276 nan 8.210 nan 0.000 0.427 264 A N 0.106 122.937 122.820 0.019 0.000 1.940 264 A HA -0.284 4.035 4.320 -0.001 0.000 0.219 264 A C 2.450 180.057 177.584 0.039 0.000 1.176 264 A CA 2.001 54.062 52.037 0.040 0.000 0.631 264 A CB -0.671 18.352 19.000 0.039 0.000 0.814 264 A HN 0.464 nan 8.150 nan 0.000 0.446 265 K N -0.768 119.646 120.400 0.023 0.000 2.026 265 K HA -0.255 4.064 4.320 -0.001 0.000 0.208 265 K C 2.299 178.919 176.600 0.033 0.000 1.048 265 K CA 1.826 58.127 56.287 0.023 0.000 0.929 265 K CB -0.174 32.331 32.500 0.010 0.000 0.713 265 K HN 0.457 nan 8.250 nan 0.000 0.439 266 Q N 0.927 120.745 119.800 0.031 0.000 2.084 266 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 266 Q C 1.645 177.686 176.000 0.068 0.000 0.978 266 Q CA 2.006 57.837 55.803 0.047 0.000 0.844 266 Q CB -0.089 28.678 28.738 0.047 0.000 0.898 266 Q HN 0.347 nan 8.270 nan 0.000 0.426 267 N N 0.197 118.943 118.700 0.076 0.000 2.142 267 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 267 N C 1.462 177.028 175.510 0.093 0.000 1.023 267 N CA 1.450 54.556 53.050 0.094 0.000 0.852 267 N CB -0.145 38.405 38.487 0.105 0.000 0.998 267 N HN 0.443 nan 8.380 nan 0.000 0.424 268 E N 0.854 121.102 120.200 0.081 0.000 2.077 268 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 268 E C 1.691 178.340 176.600 0.081 0.000 0.989 268 E CA 0.926 57.375 56.400 0.083 0.000 0.800 268 E CB -0.044 29.693 29.700 0.061 0.000 0.746 268 E HN 0.480 nan 8.360 nan 0.000 0.452 269 E N 0.938 121.177 120.200 0.066 0.000 2.051 269 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 269 E C 1.987 178.627 176.600 0.066 0.000 0.991 269 E CA 1.072 57.508 56.400 0.060 0.000 0.799 269 E CB 0.044 29.773 29.700 0.049 0.000 0.748 269 E HN 0.167 nan 8.360 nan 0.000 0.449 270 K N 0.669 121.112 120.400 0.072 0.000 2.032 270 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 270 K C 2.304 178.940 176.600 0.061 0.000 1.048 270 K CA 1.211 57.541 56.287 0.072 0.000 0.927 270 K CB -0.248 32.303 32.500 0.085 0.000 0.712 270 K HN 0.052 nan 8.250 nan 0.000 0.441 271 A N 2.179 125.049 122.820 0.083 0.000 1.908 271 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 271 A C 2.140 179.807 177.584 0.137 0.000 1.181 271 A CA 1.736 53.831 52.037 0.096 0.000 0.627 271 A CB -0.443 18.687 19.000 0.215 0.000 0.818 271 A HN 0.252 nan 8.150 nan 0.000 0.445 272 K N -0.453 120.033 120.400 0.145 0.000 2.103 272 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 272 K C 1.767 178.412 176.600 0.075 0.000 1.048 272 K CA 1.507 57.875 56.287 0.135 0.000 0.930 272 K CB -0.325 32.227 32.500 0.087 0.000 0.716 272 K HN 0.548 nan 8.250 nan 0.000 0.444 273 I N 0.789 121.381 120.570 0.037 0.000 2.226 273 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 273 I C 2.050 178.136 176.117 -0.051 0.000 1.100 273 I CA 1.261 62.562 61.300 0.003 0.000 1.374 273 I CB -0.166 37.840 38.000 0.010 0.000 1.057 273 I HN 0.181 nan 8.210 nan 0.000 0.413 274 I N -0.870 119.636 120.570 -0.107 0.000 2.277 274 I HA -0.257 3.912 4.170 -0.001 0.000 0.243 274 I C 2.333 178.298 176.117 -0.253 0.000 1.094 274 I CA 1.437 62.587 61.300 -0.249 0.000 1.393 274 I CB -0.535 37.254 38.000 -0.353 0.000 1.078 274 I HN 0.114 nan 8.210 nan 0.000 0.417 275 Y N 1.287 121.539 120.300 -0.081 0.000 2.224 275 Y HA -0.254 4.295 4.550 -0.001 0.000 0.289 275 Y C 2.347 178.208 175.900 -0.066 0.000 1.146 275 Y CA 0.998 59.055 58.100 -0.072 0.000 1.182 275 Y CB -0.259 38.184 38.460 -0.028 0.000 0.983 275 Y HN 0.187 nan 8.280 nan 0.000 0.524 276 D N -0.771 119.684 120.400 0.093 0.000 2.144 276 D HA -0.141 4.499 4.640 -0.001 0.000 0.199 276 D C 2.082 178.384 176.300 0.003 0.000 0.984 276 D CA 1.731 55.757 54.000 0.043 0.000 0.834 276 D CB -0.522 40.296 40.800 0.030 0.000 0.955 276 D HN 0.272 nan 8.370 nan 0.000 0.465 277 T N 0.943 115.467 114.554 -0.049 0.000 2.746 277 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 277 T C 2.227 176.888 174.700 -0.064 0.000 1.039 277 T CA 0.604 62.654 62.100 -0.083 0.000 1.142 277 T CB -0.192 68.566 68.868 -0.183 0.000 0.866 277 T HN 0.170 nan 8.240 nan 0.000 0.444 278 I N 1.273 121.774 120.570 -0.115 0.000 2.226 278 I HA -0.173 3.996 4.170 -0.001 0.000 0.245 278 I C 2.178 178.332 176.117 0.061 0.000 1.100 278 I CA 1.256 62.531 61.300 -0.041 0.000 1.374 278 I CB -0.304 37.648 38.000 -0.079 0.000 1.057 278 I HN 0.121 nan 8.210 nan 0.000 0.413 279 D N 0.344 120.775 120.400 0.051 0.000 2.269 279 D HA -0.103 4.537 4.640 -0.001 0.000 0.208 279 D C 1.785 178.110 176.300 0.043 0.000 0.963 279 D CA 0.850 54.882 54.000 0.052 0.000 0.864 279 D CB -0.104 40.724 40.800 0.047 0.000 0.936 279 D HN 0.304 nan 8.370 nan 0.000 0.505 280 E N 0.065 120.288 120.200 0.039 0.000 2.465 280 E HA 0.015 4.364 4.350 -0.001 0.000 0.191 280 E C 1.368 177.994 176.600 0.043 0.000 1.053 280 E CA 0.045 56.464 56.400 0.032 0.000 0.869 280 E CB 0.243 29.954 29.700 0.018 0.000 0.977 280 E HN 0.187 nan 8.360 nan 0.000 0.483 281 S N 0.746 116.494 115.700 0.081 0.000 2.650 281 S HA -0.066 4.403 4.470 -0.001 0.000 0.219 281 S C 0.868 175.517 174.600 0.082 0.000 0.960 281 S CA 0.049 58.313 58.200 0.107 0.000 0.925 281 S CB -0.321 63.038 63.200 0.264 0.000 0.775 281 S HN 0.131 nan 8.310 nan 0.000 0.525 282 N N 1.141 119.876 118.700 0.058 0.000 2.716 282 N HA -0.187 4.552 4.740 -0.001 0.000 0.250 282 N C 0.826 176.370 175.510 0.057 0.000 1.033 282 N CA 1.218 54.295 53.050 0.046 0.000 0.727 282 N CB -1.661 36.844 38.487 0.030 0.000 0.950 282 N HN 1.156 nan 8.380 nan 0.000 0.541 283 G N -1.458 107.380 108.800 0.063 0.000 2.179 283 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.260 283 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.260 283 G C 0.705 175.613 174.900 0.014 0.000 0.977 283 G CA 0.484 45.608 45.100 0.041 0.000 0.641 283 G HN 0.525 nan 8.290 nan 0.000 0.533 284 F N 0.632 120.495 119.950 -0.144 0.000 2.171 284 F HA 0.271 4.797 4.527 -0.001 0.000 0.300 284 F C 1.160 176.677 175.800 -0.471 0.000 1.090 284 F CA 1.213 59.019 58.000 -0.323 0.000 1.293 284 F CB 0.060 38.801 39.000 -0.432 0.000 1.013 284 F HN 0.258 nan 8.300 nan 0.000 0.486 285 Y N -0.549 119.816 120.300 0.109 0.000 2.377 285 Y HA 0.540 5.089 4.550 -0.001 0.000 0.339 285 Y C -0.588 175.325 175.900 0.021 0.000 1.011 285 Y CA -1.334 56.771 58.100 0.009 0.000 1.093 285 Y CB 1.564 39.946 38.460 -0.130 0.000 1.201 285 Y HN -0.471 nan 8.280 nan 0.000 0.455 286 V N 2.746 122.788 119.914 0.213 0.000 2.443 286 V HA 0.517 4.636 4.120 -0.001 0.000 0.293 286 V C 0.322 176.553 176.094 0.228 0.000 1.021 286 V CA -1.005 61.391 62.300 0.160 0.000 0.848 286 V CB 1.452 33.334 31.823 0.098 0.000 0.998 286 V HN 0.988 nan 8.190 nan 0.000 0.424 287 G N 1.075 110.001 108.800 0.210 0.000 2.442 287 G HA2 0.229 4.188 3.960 -0.001 0.000 0.249 287 G HA3 0.229 4.188 3.960 -0.001 0.000 0.249 287 G C 0.555 175.596 174.900 0.236 0.000 1.263 287 G CA 0.095 45.357 45.100 0.270 0.000 0.846 287 G HN 0.963 nan 8.290 nan 0.000 0.555 288 H N 2.092 121.279 119.070 0.195 0.000 2.326 288 H HA 0.182 4.738 4.556 -0.001 0.000 0.301 288 H C 1.870 177.292 175.328 0.157 0.000 1.081 288 H CA 1.426 57.575 56.048 0.169 0.000 1.334 288 H CB 0.009 29.886 29.762 0.192 0.000 1.385 288 H HN 0.618 nan 8.280 nan 0.000 0.504 289 A N 0.876 123.791 122.820 0.158 0.000 2.371 289 A HA 0.152 4.472 4.320 -0.001 0.000 0.257 289 A C -0.005 177.566 177.584 -0.022 0.000 1.089 289 A CA -0.433 51.639 52.037 0.059 0.000 0.794 289 A CB 0.173 19.264 19.000 0.152 0.000 1.029 289 A HN 0.656 nan 8.150 nan 0.000 0.488 290 E N 0.880 121.045 120.200 -0.059 0.000 2.398 290 E HA 0.036 4.385 4.350 -0.001 0.000 0.263 290 E C 0.493 177.047 176.600 -0.076 0.000 1.046 290 E CA -0.171 56.190 56.400 -0.065 0.000 0.908 290 E CB 0.722 30.381 29.700 -0.068 0.000 0.963 290 E HN 0.641 nan 8.360 nan 0.000 0.431 291 K N 1.494 121.839 120.400 -0.091 0.000 2.063 291 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 291 K C 1.893 178.411 176.600 -0.136 0.000 1.048 291 K CA 1.364 57.570 56.287 -0.134 0.000 0.928 291 K CB -0.232 32.200 32.500 -0.113 0.000 0.713 291 K HN 0.678 nan 8.250 nan 0.000 0.442 292 G N -0.318 108.419 108.800 -0.105 0.000 2.625 292 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.214 292 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.214 292 G C 1.034 175.875 174.900 -0.098 0.000 1.132 292 G CA 0.499 45.536 45.100 -0.104 0.000 0.782 292 G HN 0.151 nan 8.290 nan 0.000 0.538 293 S N -0.618 115.032 115.700 -0.083 0.000 2.701 293 S HA 0.251 4.720 4.470 -0.001 0.000 0.242 293 S C 0.811 175.406 174.600 -0.008 0.000 1.025 293 S CA -0.675 57.496 58.200 -0.048 0.000 1.016 293 S CB 0.600 63.784 63.200 -0.027 0.000 0.977 293 S HN 0.317 nan 8.310 nan 0.000 0.546 294 R N 2.490 122.948 120.500 -0.071 0.000 2.502 294 R HA 0.117 4.457 4.340 -0.001 0.000 0.292 294 R C 0.460 176.807 176.300 0.078 0.000 0.998 294 R CA 0.157 56.219 56.100 -0.063 0.000 1.056 294 R CB 0.319 30.310 30.300 -0.514 0.000 0.939 294 R HN 0.168 nan 8.270 nan 0.000 0.411 295 S N 2.618 118.453 115.700 0.225 0.000 2.576 295 S HA 0.093 4.562 4.470 -0.001 0.000 0.276 295 S C 1.215 175.986 174.600 0.286 0.000 1.339 295 S CA -0.608 57.733 58.200 0.235 0.000 1.039 295 S CB 0.596 63.938 63.200 0.237 0.000 0.902 295 S HN 0.575 nan 8.310 nan 0.000 0.516 296 L N 3.795 125.147 121.223 0.215 0.000 2.567 296 L HA 0.125 4.464 4.340 -0.001 0.000 0.225 296 L C 1.777 178.735 176.870 0.146 0.000 1.119 296 L CA 0.152 55.115 54.840 0.204 0.000 0.871 296 L CB -0.180 41.975 42.059 0.160 0.000 1.036 296 L HN 0.660 nan 8.230 nan 0.000 0.459 297 M N -1.000 118.678 119.600 0.131 0.000 2.653 297 M HA 0.164 4.643 4.480 -0.001 0.000 0.259 297 M C -0.227 176.009 176.300 -0.106 0.000 1.244 297 M CA 0.700 56.023 55.300 0.039 0.000 1.163 297 M CB -0.116 32.586 32.600 0.170 0.000 1.309 297 M HN 0.115 nan 8.290 nan 0.000 0.509 298 N N 0.101 118.813 118.700 0.021 0.000 2.519 298 N HA 0.355 5.094 4.740 -0.001 0.000 0.286 298 N C -1.262 174.301 175.510 0.089 0.000 1.079 298 N CA -0.188 52.871 53.050 0.014 0.000 0.878 298 N CB 2.743 41.275 38.487 0.074 0.000 1.375 298 N HN -0.221 nan 8.380 nan 0.000 0.514 299 V N 1.849 121.785 119.914 0.037 0.000 2.348 299 V HA 0.422 4.542 4.120 -0.001 0.000 0.270 299 V C 0.200 176.393 176.094 0.165 0.000 1.037 299 V CA -0.496 61.826 62.300 0.036 0.000 0.872 299 V CB 0.541 32.227 31.823 -0.228 0.000 1.002 299 V HN 0.760 nan 8.190 nan 0.000 0.464 300 T N 3.255 117.947 114.554 0.231 0.000 2.829 300 T HA 0.859 5.209 4.350 -0.001 0.000 0.282 300 T C -0.712 174.182 174.700 0.324 0.000 0.990 300 T CA -0.520 61.688 62.100 0.180 0.000 1.028 300 T CB 1.351 70.298 68.868 0.130 0.000 0.951 300 T HN 0.572 nan 8.240 nan 0.000 0.460 301 F N -0.549 119.421 119.950 0.034 0.000 2.713 301 F HA 0.709 5.235 4.527 -0.002 0.000 0.311 301 F C -1.377 174.434 175.800 0.018 0.000 1.141 301 F CA -1.299 56.726 58.000 0.042 0.000 0.939 301 F CB 1.374 40.372 39.000 -0.004 0.000 1.325 301 F HN 0.480 nan 8.300 nan 0.000 0.453 302 N N 0.951 119.764 118.700 0.187 0.000 2.265 302 N HA 0.615 5.354 4.740 -0.001 0.000 0.300 302 N C -1.394 174.182 175.510 0.109 0.000 1.148 302 N CA -0.446 52.638 53.050 0.057 0.000 0.772 302 N CB 2.742 41.249 38.487 0.034 0.000 1.434 302 N HN 0.454 nan 8.380 nan 0.000 0.481 303 L N 1.179 122.388 121.223 -0.023 0.000 2.567 303 L HA 0.397 4.736 4.340 -0.001 0.000 0.238 303 L C 2.150 178.893 176.870 -0.212 0.000 1.168 303 L CA -0.090 54.623 54.840 -0.211 0.000 0.817 303 L CB 0.305 42.194 42.059 -0.284 0.000 1.409 303 L HN 0.413 nan 8.230 nan 0.000 0.502 304 R N -0.350 119.955 120.500 -0.325 0.000 2.189 304 R HA -0.025 4.315 4.340 -0.001 0.000 0.218 304 R C -0.504 175.727 176.300 -0.115 0.000 1.074 304 R CA 0.794 56.776 56.100 -0.197 0.000 0.991 304 R CB -0.301 29.867 30.300 -0.221 0.000 0.883 304 R HN 0.832 nan 8.270 nan 0.000 0.457 305 N N -2.449 116.189 118.700 -0.103 0.000 2.934 305 N HA -0.022 4.717 4.740 -0.001 0.000 0.253 305 N C -0.083 175.407 175.510 -0.033 0.000 1.466 305 N CA -0.720 52.299 53.050 -0.052 0.000 0.858 305 N CB 0.612 39.076 38.487 -0.037 0.000 1.459 305 N HN -0.317 nan 8.380 nan 0.000 0.532 306 E N 0.005 120.196 120.200 -0.016 0.000 2.150 306 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 306 E C 1.338 177.945 176.600 0.011 0.000 0.985 306 E CA 1.682 58.078 56.400 -0.007 0.000 0.814 306 E CB -0.038 29.659 29.700 -0.005 0.000 0.752 306 E HN 0.730 nan 8.360 nan 0.000 0.466 307 E N 0.142 120.353 120.200 0.017 0.000 2.058 307 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 307 E C 2.008 178.656 176.600 0.079 0.000 0.997 307 E CA 1.627 58.053 56.400 0.042 0.000 0.801 307 E CB -0.423 29.300 29.700 0.038 0.000 0.746 307 E HN 0.398 nan 8.360 nan 0.000 0.450 308 L N 0.619 121.886 121.223 0.072 0.000 2.083 308 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 308 L C 2.367 179.321 176.870 0.140 0.000 1.083 308 L CA 1.006 55.937 54.840 0.152 0.000 0.752 308 L CB -0.579 41.506 42.059 0.043 0.000 0.899 308 L HN 0.241 nan 8.230 nan 0.000 0.433 309 N N 0.082 118.812 118.700 0.051 0.000 2.060 309 N HA -0.249 4.490 4.740 -0.001 0.000 0.195 309 N C 1.869 177.421 175.510 0.071 0.000 1.028 309 N CA 1.540 54.616 53.050 0.044 0.000 0.861 309 N CB -0.232 38.252 38.487 -0.006 0.000 1.029 309 N HN 0.437 nan 8.380 nan 0.000 0.428 310 Q N 0.158 119.991 119.800 0.056 0.000 2.123 310 Q HA -0.074 4.265 4.340 -0.001 0.000 0.199 310 Q C 2.041 178.074 176.000 0.054 0.000 0.966 310 Q CA 0.941 56.768 55.803 0.040 0.000 0.845 310 Q CB -0.087 28.671 28.738 0.033 0.000 0.907 310 Q HN 0.565 nan 8.270 nan 0.000 0.439 311 Q N -0.102 119.770 119.800 0.120 0.000 2.079 311 Q HA -0.165 4.175 4.340 -0.001 0.000 0.200 311 Q C 1.853 177.879 176.000 0.044 0.000 0.974 311 Q CA 1.210 57.120 55.803 0.178 0.000 0.840 311 Q CB -0.299 28.662 28.738 0.372 0.000 0.898 311 Q HN 0.291 nan 8.270 nan 0.000 0.430 312 F N 1.755 121.517 119.950 -0.313 0.000 2.075 312 F HA -0.169 4.357 4.527 -0.001 0.000 0.297 312 F C 1.799 177.379 175.800 -0.367 0.000 1.113 312 F CA 1.320 58.844 58.000 -0.793 0.000 1.218 312 F CB -0.206 38.383 39.000 -0.685 0.000 0.984 312 F HN -0.067 nan 8.300 nan 0.000 0.472 313 L N -0.084 120.991 121.223 -0.246 0.000 2.131 313 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 313 L C 2.747 179.485 176.870 -0.221 0.000 1.092 313 L CA 1.063 55.733 54.840 -0.284 0.000 0.759 313 L CB -1.098 40.904 42.059 -0.094 0.000 0.903 313 L HN 0.299 nan 8.230 nan 0.000 0.435 314 A N 0.251 122.994 122.820 -0.128 0.000 1.898 314 A HA -0.232 4.088 4.320 -0.001 0.000 0.216 314 A C 2.305 179.847 177.584 -0.069 0.000 1.181 314 A CA 1.852 53.853 52.037 -0.061 0.000 0.620 314 A CB -0.329 18.669 19.000 -0.003 0.000 0.819 314 A HN 0.268 nan 8.150 nan 0.000 0.442 315 K N 0.340 120.672 120.400 -0.113 0.000 2.057 315 K HA 0.020 4.339 4.320 -0.001 0.000 0.207 315 K C 1.973 178.498 176.600 -0.126 0.000 1.049 315 K CA 1.654 57.898 56.287 -0.071 0.000 0.931 315 K CB -0.533 31.961 32.500 -0.011 0.000 0.714 315 K HN 0.286 nan 8.250 nan 0.000 0.440 316 A N 1.526 124.133 122.820 -0.355 0.000 1.865 316 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 316 A C 2.179 179.820 177.584 0.096 0.000 1.191 316 A CA 2.077 53.937 52.037 -0.295 0.000 0.623 316 A CB -0.757 17.866 19.000 -0.628 0.000 0.826 316 A HN 0.459 nan 8.150 nan 0.000 0.444 317 K N 0.430 120.835 120.400 0.008 0.000 2.057 317 K HA -0.242 4.077 4.320 -0.001 0.000 0.207 317 K C 2.030 178.685 176.600 0.091 0.000 1.049 317 K CA 1.922 58.255 56.287 0.076 0.000 0.931 317 K CB -0.293 32.222 32.500 0.024 0.000 0.714 317 K HN 0.745 nan 8.250 nan 0.000 0.440 318 E N -0.096 120.144 120.200 0.067 0.000 2.204 318 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 318 E C 1.401 178.070 176.600 0.116 0.000 0.990 318 E CA 0.935 57.380 56.400 0.074 0.000 0.821 318 E CB 0.041 29.778 29.700 0.061 0.000 0.750 318 E HN 0.276 nan 8.360 nan 0.000 0.477 319 Q N -0.191 119.728 119.800 0.198 0.000 2.320 319 Q HA 0.124 4.463 4.340 -0.001 0.000 0.201 319 Q C 0.838 177.008 176.000 0.283 0.000 0.910 319 Q CA 0.740 56.713 55.803 0.283 0.000 0.946 319 Q CB 1.319 30.305 28.738 0.415 0.000 1.062 319 Q HN 0.588 nan 8.270 nan 0.000 0.503 320 G N 0.447 109.360 108.800 0.189 0.000 2.179 320 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.220 320 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.220 320 G C -0.188 174.720 174.900 0.014 0.000 0.990 320 G CA -0.527 44.575 45.100 0.003 0.000 0.646 320 G HN 0.251 nan 8.290 nan 0.000 0.517 321 F N 0.953 121.055 119.950 0.253 0.000 2.456 321 F HA 0.565 5.091 4.527 -0.001 0.000 0.358 321 F C 0.770 176.673 175.800 0.171 0.000 1.095 321 F CA -0.475 57.702 58.000 0.296 0.000 1.216 321 F CB 1.618 40.725 39.000 0.179 0.000 1.125 321 F HN -0.024 nan 8.300 nan 0.000 0.549 322 V N 2.186 122.303 119.914 0.338 0.000 2.555 322 V HA 0.661 4.780 4.120 -0.001 0.000 0.302 322 V C 0.515 176.763 176.094 0.257 0.000 1.038 322 V CA -0.429 62.000 62.300 0.215 0.000 0.887 322 V CB 1.059 32.953 31.823 0.117 0.000 0.991 322 V HN 0.982 nan 8.190 nan 0.000 0.434 323 G N 3.424 112.328 108.800 0.174 0.000 2.141 323 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.242 323 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.242 323 G C 0.504 175.483 174.900 0.131 0.000 0.982 323 G CA 0.371 45.564 45.100 0.155 0.000 0.662 323 G HN 0.639 nan 8.290 nan 0.000 0.527 324 L N -0.259 121.019 121.223 0.092 0.000 2.395 324 L HA 0.118 4.457 4.340 -0.001 0.000 0.218 324 L C 1.352 178.189 176.870 -0.056 0.000 1.130 324 L CA 0.151 54.988 54.840 -0.005 0.000 0.826 324 L CB -0.301 41.715 42.059 -0.071 0.000 0.941 324 L HN 0.220 nan 8.230 nan 0.000 0.451 325 N N 0.716 119.396 118.700 -0.034 0.000 2.454 325 N HA 0.124 4.863 4.740 -0.001 0.000 0.260 325 N C 0.600 176.071 175.510 -0.064 0.000 1.218 325 N CA 0.378 53.393 53.050 -0.059 0.000 0.904 325 N CB 0.610 39.072 38.487 -0.042 0.000 1.065 325 N HN 0.101 nan 8.380 nan 0.000 0.462 326 G N 0.725 109.464 108.800 -0.101 0.000 2.690 326 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.239 326 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.239 326 G C -0.151 174.728 174.900 -0.036 0.000 1.233 326 G CA -0.298 44.751 45.100 -0.085 0.000 0.847 326 G HN 0.662 nan 8.290 nan 0.000 0.588 327 H N 0.949 119.961 119.070 -0.097 0.000 3.038 327 H HA -0.045 4.510 4.556 -0.001 0.000 0.338 327 H C 1.969 177.242 175.328 -0.091 0.000 1.041 327 H CA 0.234 56.235 56.048 -0.078 0.000 1.394 327 H CB 0.764 30.462 29.762 -0.108 0.000 1.357 327 H HN 0.643 nan 8.280 nan 0.000 0.600 328 R N 2.690 122.841 120.500 -0.582 0.000 2.127 328 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 328 R C 1.578 177.812 176.300 -0.111 0.000 1.134 328 R CA 1.742 57.665 56.100 -0.295 0.000 0.975 328 R CB -0.853 29.257 30.300 -0.316 0.000 0.865 328 R HN 0.593 nan 8.270 nan 0.000 0.447 329 S N 0.264 116.000 115.700 0.061 0.000 2.515 329 S HA -0.047 4.422 4.470 -0.001 0.000 0.231 329 S C 1.853 176.473 174.600 0.033 0.000 0.987 329 S CA 0.781 59.046 58.200 0.108 0.000 0.936 329 S CB -0.064 63.249 63.200 0.187 0.000 0.766 329 S HN 0.374 nan 8.310 nan 0.000 0.528 330 V N -3.838 116.067 119.914 -0.014 0.000 3.426 330 V HA 0.658 4.777 4.120 -0.001 0.000 0.279 330 V C 1.148 177.198 176.094 -0.073 0.000 1.544 330 V CA -0.040 62.213 62.300 -0.078 0.000 1.017 330 V CB -0.687 30.994 31.823 -0.237 0.000 0.821 330 V HN 0.826 nan 8.190 nan 0.000 0.432 331 G N 0.516 109.274 108.800 -0.070 0.000 2.642 331 G HA2 0.281 4.240 3.960 -0.001 0.000 0.231 331 G HA3 0.281 4.240 3.960 -0.001 0.000 0.231 331 G C 0.933 175.772 174.900 -0.101 0.000 1.338 331 G CA 0.168 45.224 45.100 -0.073 0.000 0.883 331 G HN 2.330 nan 8.290 nan 0.000 0.570 332 G N -1.896 106.844 108.800 -0.101 0.000 2.574 332 G HA2 0.079 4.038 3.960 -0.001 0.000 0.282 332 G HA3 0.079 4.038 3.960 -0.001 0.000 0.282 332 G C 0.562 175.321 174.900 -0.234 0.000 1.257 332 G CA 1.148 46.155 45.100 -0.155 0.000 0.956 332 G HN 2.314 nan 8.290 nan 0.000 0.560 333 C N -0.733 118.307 119.300 -0.433 0.000 2.667 333 C HA 0.942 5.401 4.460 -0.001 0.000 0.323 333 C C 0.399 175.082 174.990 -0.512 0.000 1.214 333 C CA -0.487 58.175 59.018 -0.593 0.000 1.721 333 C CB 1.831 28.843 27.740 -1.213 0.000 2.275 333 C HN 1.020 nan 8.230 nan 0.000 0.491 334 R N 0.978 121.293 120.500 -0.309 0.000 2.531 334 R HA 0.574 4.914 4.340 -0.001 0.000 0.293 334 R C -1.178 175.088 176.300 -0.057 0.000 1.124 334 R CA -0.067 55.958 56.100 -0.126 0.000 0.945 334 R CB 0.907 31.181 30.300 -0.043 0.000 1.195 334 R HN 0.955 nan 8.270 nan 0.000 0.433 335 A N 3.223 126.035 122.820 -0.012 0.000 2.316 335 A HA 0.408 4.727 4.320 -0.001 0.000 0.311 335 A C -0.491 177.131 177.584 0.064 0.000 1.339 335 A CA -0.358 51.646 52.037 -0.054 0.000 0.960 335 A CB 0.877 19.764 19.000 -0.188 0.000 1.152 335 A HN 0.643 nan 8.150 nan 0.000 0.547 336 S N 1.962 117.748 115.700 0.143 0.000 2.489 336 S HA 0.450 4.920 4.470 -0.001 0.000 0.277 336 S C 0.457 175.026 174.600 -0.051 0.000 1.230 336 S CA -0.308 57.822 58.200 -0.117 0.000 1.053 336 S CB 0.212 63.293 63.200 -0.198 0.000 0.955 336 S HN 0.742 nan 8.310 nan 0.000 0.488 337 I N 0.077 120.518 120.570 -0.215 0.000 3.061 337 I HA 0.401 4.570 4.170 -0.001 0.000 0.341 337 I C -0.620 175.471 176.117 -0.043 0.000 1.457 337 I CA -0.858 60.424 61.300 -0.030 0.000 0.921 337 I CB -0.310 37.739 38.000 0.081 0.000 1.845 337 I HN 0.425 nan 8.210 nan 0.000 0.535 338 Y N 0.845 121.206 120.300 0.103 0.000 2.379 338 Y HA -0.002 4.547 4.550 -0.001 0.000 0.354 338 Y C 1.841 177.799 175.900 0.096 0.000 1.269 338 Y CA 0.033 58.186 58.100 0.088 0.000 1.532 338 Y CB 0.073 38.569 38.460 0.060 0.000 1.371 338 Y HN 0.261 nan 8.280 nan 0.000 0.666 339 N N 0.676 119.561 118.700 0.310 0.000 2.069 339 N HA -0.264 4.475 4.740 -0.001 0.000 0.196 339 N C 1.541 177.245 175.510 0.323 0.000 1.024 339 N CA 1.926 55.156 53.050 0.300 0.000 0.869 339 N CB -0.674 38.025 38.487 0.354 0.000 1.035 339 N HN 0.714 nan 8.380 nan 0.000 0.434 340 A N 0.275 123.202 122.820 0.179 0.000 2.218 340 A HA 0.171 4.490 4.320 -0.001 0.000 0.209 340 A C 0.553 178.127 177.584 -0.016 0.000 1.168 340 A CA -0.149 51.871 52.037 -0.028 0.000 0.804 340 A CB 0.106 18.919 19.000 -0.312 0.000 0.834 340 A HN 0.038 nan 8.150 nan 0.000 0.482 341 V N 3.500 123.434 119.914 0.032 0.000 2.485 341 V HA 0.124 4.243 4.120 -0.001 0.000 0.287 341 V C -1.918 174.170 176.094 -0.009 0.000 1.022 341 V CA -1.164 61.106 62.300 -0.049 0.000 1.067 341 V CB 0.528 32.294 31.823 -0.094 0.000 0.967 341 V HN 0.361 nan 8.190 nan 0.000 0.479 342 P HA 0.194 nan 4.420 nan 0.000 0.274 342 P C 0.987 178.313 177.300 0.043 0.000 1.231 342 P CA -0.301 62.817 63.100 0.030 0.000 0.790 342 P CB 1.456 33.168 31.700 0.021 0.000 0.951 343 I N 1.549 122.160 120.570 0.067 0.000 2.454 343 I HA -0.241 3.928 4.170 -0.001 0.000 0.254 343 I C 1.477 177.637 176.117 0.071 0.000 1.156 343 I CA 1.740 63.082 61.300 0.070 0.000 1.433 343 I CB -0.197 37.843 38.000 0.067 0.000 1.082 343 I HN 0.311 nan 8.210 nan 0.000 0.432 344 D N 1.005 121.449 120.400 0.072 0.000 2.312 344 D HA -0.130 4.509 4.640 -0.001 0.000 0.211 344 D C 1.944 178.298 176.300 0.090 0.000 0.964 344 D CA 1.102 55.151 54.000 0.081 0.000 0.877 344 D CB -0.393 40.461 40.800 0.091 0.000 0.924 344 D HN 0.373 nan 8.370 nan 0.000 0.515 345 A N 0.309 123.189 122.820 0.101 0.000 1.930 345 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 345 A C 2.415 180.135 177.584 0.226 0.000 1.175 345 A CA 1.241 53.341 52.037 0.105 0.000 0.627 345 A CB -0.967 17.998 19.000 -0.058 0.000 0.815 345 A HN 0.440 nan 8.150 nan 0.000 0.443 346 C N -0.683 118.746 119.300 0.217 0.000 2.446 346 C HA -0.024 4.435 4.460 -0.001 0.000 0.277 346 C C 2.543 177.596 174.990 0.106 0.000 1.275 346 C CA 0.821 59.981 59.018 0.236 0.000 1.727 346 C CB -1.321 26.511 27.740 0.153 0.000 2.010 346 C HN 0.627 nan 8.230 nan 0.000 0.486 347 I N 1.656 122.266 120.570 0.066 0.000 2.226 347 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 347 I C 2.787 178.909 176.117 0.007 0.000 1.100 347 I CA 1.589 62.907 61.300 0.030 0.000 1.374 347 I CB -0.596 37.424 38.000 0.034 0.000 1.057 347 I HN 0.272 nan 8.210 nan 0.000 0.413 348 A N 0.791 123.590 122.820 -0.035 0.000 1.908 348 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 348 A C 2.272 179.879 177.584 0.038 0.000 1.181 348 A CA 1.803 53.764 52.037 -0.126 0.000 0.627 348 A CB -0.860 17.688 19.000 -0.753 0.000 0.818 348 A HN 0.405 nan 8.150 nan 0.000 0.445 349 L N -0.015 121.268 121.223 0.101 0.000 2.046 349 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 349 L C 2.450 179.230 176.870 -0.150 0.000 1.077 349 L CA 2.475 57.262 54.840 -0.089 0.000 0.747 349 L CB -0.650 41.341 42.059 -0.114 0.000 0.896 349 L HN 0.505 nan 8.230 nan 0.000 0.432 350 R N -0.488 119.959 120.500 -0.089 0.000 2.083 350 R HA -0.186 4.153 4.340 -0.001 0.000 0.237 350 R C 2.164 178.432 176.300 -0.053 0.000 1.137 350 R CA 1.848 57.889 56.100 -0.099 0.000 0.951 350 R CB -0.353 29.910 30.300 -0.062 0.000 0.851 350 R HN 0.499 nan 8.270 nan 0.000 0.434 351 E N 0.460 120.650 120.200 -0.017 0.000 2.085 351 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 351 E C 2.045 178.664 176.600 0.032 0.000 0.994 351 E CA 1.378 57.787 56.400 0.016 0.000 0.801 351 E CB -0.170 29.551 29.700 0.036 0.000 0.743 351 E HN 0.277 nan 8.360 nan 0.000 0.453 352 L N 0.562 121.783 121.223 -0.003 0.000 2.017 352 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 352 L C 2.311 179.265 176.870 0.141 0.000 1.073 352 L CA 1.653 56.492 54.840 -0.002 0.000 0.745 352 L CB -0.264 41.610 42.059 -0.308 0.000 0.894 352 L HN 0.105 nan 8.230 nan 0.000 0.432 353 M N -1.231 118.413 119.600 0.074 0.000 2.175 353 M HA -0.190 4.289 4.480 -0.001 0.000 0.264 353 M C 2.171 178.612 176.300 0.235 0.000 1.063 353 M CA 1.793 57.177 55.300 0.141 0.000 1.119 353 M CB -0.272 32.127 32.600 -0.334 0.000 1.377 353 M HN 0.272 nan 8.290 nan 0.000 0.415 354 I N -0.302 120.326 120.570 0.098 0.000 2.286 354 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 354 I C 2.430 178.574 176.117 0.046 0.000 1.104 354 I CA 0.807 62.143 61.300 0.060 0.000 1.397 354 I CB -0.397 37.614 38.000 0.018 0.000 1.072 354 I HN 0.318 nan 8.210 nan 0.000 0.417 355 Q N 0.150 120.000 119.800 0.083 0.000 2.123 355 Q HA -0.170 4.169 4.340 -0.001 0.000 0.199 355 Q C 2.116 178.166 176.000 0.082 0.000 0.966 355 Q CA 1.486 57.326 55.803 0.063 0.000 0.845 355 Q CB -0.795 27.991 28.738 0.080 0.000 0.907 355 Q HN 0.440 nan 8.270 nan 0.000 0.439 356 F N 2.395 122.386 119.950 0.069 0.000 2.095 356 F HA -0.224 4.303 4.527 -0.001 0.000 0.298 356 F C 2.405 178.158 175.800 -0.077 0.000 1.104 356 F CA 1.812 59.883 58.000 0.119 0.000 1.232 356 F CB -0.023 39.204 39.000 0.377 0.000 0.987 356 F HN 0.011 nan 8.300 nan 0.000 0.475 357 K N 0.335 120.619 120.400 -0.193 0.000 2.026 357 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 357 K C 2.021 178.244 176.600 -0.629 0.000 1.048 357 K CA 2.031 57.720 56.287 -0.997 0.000 0.929 357 K CB -0.357 31.612 32.500 -0.886 0.000 0.713 357 K HN 0.353 nan 8.250 nan 0.000 0.439 358 E N 0.010 120.020 120.200 -0.317 0.000 2.153 358 E HA -0.123 4.227 4.350 -0.001 0.000 0.194 358 E C 1.128 177.608 176.600 -0.200 0.000 0.988 358 E CA 0.845 57.115 56.400 -0.217 0.000 0.811 358 E CB 0.077 29.705 29.700 -0.120 0.000 0.746 358 E HN 0.345 nan 8.360 nan 0.000 0.466 359 N N -0.105 118.463 118.700 -0.220 0.000 2.270 359 N HA 0.108 4.847 4.740 -0.001 0.000 0.198 359 N C -0.200 175.156 175.510 -0.256 0.000 1.117 359 N CA 0.128 53.066 53.050 -0.188 0.000 0.845 359 N CB 0.664 39.069 38.487 -0.136 0.000 0.980 359 N HN 0.034 nan 8.380 nan 0.000 0.486 360 A N 0.000 122.619 122.820 -0.335 0.000 2.254 360 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 360 A CA 0.000 51.877 52.037 -0.267 0.000 0.836 360 A CB 0.000 18.870 19.000 -0.216 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486